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ENAMINE-ZINC03539771

 MMsINC code: MMs01498423
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(C(=O)Nc1ccc(cc1)C)c1ccccc1)C
InChI:   InChI=1/C25H24N4O2/c1-17-12-14-19(15-13-17)26-25(31)23(18-8-4-3-5-9-18)29(2)16-22-27-21-11-7-6-10-20(21)24(30)28-22/h3-15,23H,16H2,1-2H3,(H,26,31)(H,27,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.32759  SlogP: 4.17572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115778  Sterimol/B1: 2.49475  Sterimol/B2: 3.19228  Sterimol/B3: 5.27075
  Sterimol/B4: 10.9143  Sterimol/L: 17.8001 
 
 Surface and Volume Properties
  Accessible surface: 706.14  Positive charged surface: 428.189  Negative charged surface: 277.95  Volume: 402.375
  Hydrophobic surface: 605.102  Hydrophilic surface: 101.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.