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IBS-ZINC02408090

 MMsINC code: MMs01854264
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C(CC)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O2/c1-3-20(18-7-5-4-6-8-18)24(30)28-25-26-15-21-22(27-25)13-19(14-23(21)29)17-11-9-16(2)10-12-17/h4-12,15,19-20H,3,13-14H2,1-2H3,(H,26,27,28,30)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.3394  SlogP: 4.82999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362128  Sterimol/B1: 2.21657  Sterimol/B2: 3.28599  Sterimol/B3: 4.28031
  Sterimol/B4: 8.62154  Sterimol/L: 21.5849 
 
 Surface and Volume Properties
  Accessible surface: 708.661  Positive charged surface: 454.421  Negative charged surface: 254.24  Volume: 396.5
  Hydrophobic surface: 583.268  Hydrophilic surface: 125.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.