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COMGENEX-ZINC06694936

 MMsINC code: MMs01186529
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(Nc1cc2cc(n(c2cc1)CCC)C(=O)NCC(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H31N3O2/c1-6-11-28-22-10-9-21(27-24(29)19-8-7-17(4)18(5)12-19)13-20(22)14-23(28)25(30)26-15-16(2)3/h7-10,12-14,16H,6,11,15H2,1-5H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -6.0454  SlogP: 5.57264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248929  Sterimol/B1: 2.10345  Sterimol/B2: 2.46103  Sterimol/B3: 4.49716
  Sterimol/B4: 10.6658  Sterimol/L: 21.7045 
 
 Surface and Volume Properties
  Accessible surface: 749.297  Positive charged surface: 475.696  Negative charged surface: 268.241  Volume: 420.5
  Hydrophobic surface: 615.253  Hydrophilic surface: 134.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.