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COMGENEX-ZINC06695889

 MMsINC code: MMs01187602
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)CCC)C(CC)c1ccccc1
InChI:   InChI=1/C25H35N3O2/c1-6-16-28(25(30)22(7-2)19-12-10-9-11-13-19)18-20-17-21(26-24(29)8-3)14-15-23(20)27(4)5/h9-15,17,22H,6-8,16,18H2,1-5H3,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -4.83899  SlogP: 5.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11877  Sterimol/B1: 2.21827  Sterimol/B2: 3.42404  Sterimol/B3: 5.60232
  Sterimol/B4: 10.3276  Sterimol/L: 19.3537 
 
 Surface and Volume Properties
  Accessible surface: 706.255  Positive charged surface: 500.098  Negative charged surface: 206.157  Volume: 432.25
  Hydrophobic surface: 586.239  Hydrophilic surface: 120.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.