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ANALYTICONDISCOVERY-ZINC04260169

 MMsINC code: MMs00034280
Type: Neutral
Formula: C23H32N4O4
SMILES:   O=C1N2C(CN(CC2)C(=O)NC2CCCCC2)C(=O)NC1C(OCc1ccccc1)C
InChI:   InChI=1/C23H32N4O4/c1-16(31-15-17-8-4-2-5-9-17)20-22(29)27-13-12-26(14-19(27)21(28)25-20)23(30)24-18-10-6-3-7-11-18/h2,4-5,8-9,16,18-20H,3,6-7,10-15H2,1H3,(H,24,30)(H,25,28)/t16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -3.74406  SlogP: 1.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057086  Sterimol/B1: 2.1707  Sterimol/B2: 2.82056  Sterimol/B3: 5.16199
  Sterimol/B4: 8.49258  Sterimol/L: 20.7602 
 
 Surface and Volume Properties
  Accessible surface: 707.021  Positive charged surface: 491.899  Negative charged surface: 215.122  Volume: 414.25
  Hydrophobic surface: 560.258  Hydrophilic surface: 146.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.