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CHEMDIV-ZINC06901172

 MMsINC code: MMs01059124
Type: Neutral
Formula: C23H31N3O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2nc(ccc2)C)c1C)C)CC
InChI:   InChI=1/C23H31N3O3/c1-5-29-23(28)20-13-16(3)26(17(20)4)14-18-9-11-19(12-10-18)22(27)25-21-8-6-7-15(2)24-21/h6-8,13,18-19H,5,9-12,14H2,1-4H3,(H,24,25,27)/t18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.2095  SlogP: 4.69656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100308  Sterimol/B1: 2.19052  Sterimol/B2: 4.38211  Sterimol/B3: 5.16051
  Sterimol/B4: 8.25722  Sterimol/L: 20.5211 
 
 Surface and Volume Properties
  Accessible surface: 719.824  Positive charged surface: 499.491  Negative charged surface: 220.333  Volume: 403.625
  Hydrophobic surface: 611.066  Hydrophilic surface: 108.758
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.