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COMGENEX-ZINC06775316

 MMsINC code: MMs01207464
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1ccc(cc1)-c1nc(N2CCN(CC2)C(=O)C2CCCC2)c2c(n1)cccc2
InChI:   InChI=1/C25H28N4O2/c1-31-20-12-10-18(11-13-20)23-26-22-9-5-4-8-21(22)24(27-23)28-14-16-29(17-15-28)25(30)19-6-2-3-7-19/h4-5,8-13,19H,2-3,6-7,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.66385  SlogP: 4.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547841  Sterimol/B1: 2.33976  Sterimol/B2: 3.66123  Sterimol/B3: 4.30593
  Sterimol/B4: 13.1305  Sterimol/L: 17.7136 
 
 Surface and Volume Properties
  Accessible surface: 717.774  Positive charged surface: 506.562  Negative charged surface: 201.947  Volume: 413.5
  Hydrophobic surface: 648.409  Hydrophilic surface: 69.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.