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CHEMDIV-ZINC04563406

 MMsINC code: MMs00937340
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(NC1CCCCC1)CCC(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1
InChI:   InChI=1/C25H34N4O2/c1-18-16-23(29-14-6-3-7-15-29)28-22-11-10-20(17-21(18)22)27-25(31)13-12-24(30)26-19-8-4-2-5-9-19/h10-11,16-17,19H,2-9,12-15H2,1H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -5.0498  SlogP: 4.70112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190391  Sterimol/B1: 2.33238  Sterimol/B2: 3.62812  Sterimol/B3: 3.97972
  Sterimol/B4: 7.63236  Sterimol/L: 24.7859 
 
 Surface and Volume Properties
  Accessible surface: 762.972  Positive charged surface: 579.807  Negative charged surface: 178.495  Volume: 428.75
  Hydrophobic surface: 656.976  Hydrophilic surface: 105.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.