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ANALYTICONDISCOVERY-ZINC03839817

 MMsINC code: MMs00026797
Type: Neutral
Formula: C23H29N5O3
SMILES:   O=C1N2C(CC(NC(=O)C3CCNCC3)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H29N5O3/c29-21(14-5-8-24-9-6-14)26-16-7-10-28-20(12-16)22(30)27-19(23(28)31)11-15-13-25-18-4-2-1-3-17(15)18/h1-4,13-14,16,19-20,24-25H,5-12H2,(H,26,29)(H,27,30)/t16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -2.89855  SlogP: 0.68417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356798  Sterimol/B1: 3.58162  Sterimol/B2: 3.62633  Sterimol/B3: 4.23282
  Sterimol/B4: 5.76672  Sterimol/L: 21.7601 
 
 Surface and Volume Properties
  Accessible surface: 693.131  Positive charged surface: 482.445  Negative charged surface: 205.98  Volume: 402.5
  Hydrophobic surface: 494.318  Hydrophilic surface: 198.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00026798
ANALYTICONDISCOVERY-ZINC03839817