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COMGENEX-ZINC04408121

 MMsINC code: MMs01136986
Type: Neutral
Formula: C27H33N3O2
SMILES:   O(C)c1ccc(NC(=O)N(Cc2n(ccc2)Cc2ccccc2C)C2CCCCC2)cc1
InChI:   InChI=1/C27H33N3O2/c1-21-9-6-7-10-22(21)19-29-18-8-13-25(29)20-30(24-11-4-3-5-12-24)27(31)28-23-14-16-26(32-2)17-15-23/h6-10,13-18,24H,3-5,11-12,19-20H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.34359  SlogP: 6.75302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734481  Sterimol/B1: 2.83942  Sterimol/B2: 3.56977  Sterimol/B3: 4.4906
  Sterimol/B4: 8.57324  Sterimol/L: 18.979 
 
 Surface and Volume Properties
  Accessible surface: 692.676  Positive charged surface: 469.368  Negative charged surface: 223.308  Volume: 446.375
  Hydrophobic surface: 631.241  Hydrophilic surface: 61.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.