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CHEMDIV-ZINC06752560

 MMsINC code: MMs01015764
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CCCn1c2c(nc1CCNC(=O)C1CCCCC1)cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C27H35N3O2/c1-20-13-14-25(21(2)19-20)32-18-8-17-30-24-12-7-6-11-23(24)29-26(30)15-16-28-27(31)22-9-4-3-5-10-22/h6-7,11-14,19,22H,3-5,8-10,15-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -6.27341  SlogP: 5.62761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118857  Sterimol/B1: 2.21466  Sterimol/B2: 3.18154  Sterimol/B3: 5.51186
  Sterimol/B4: 14.1406  Sterimol/L: 18.0497 
 
 Surface and Volume Properties
  Accessible surface: 811.531  Positive charged surface: 556.213  Negative charged surface: 255.319  Volume: 449.625
  Hydrophobic surface: 749.882  Hydrophilic surface: 61.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.