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IFLAB-ZINC03007628

 MMsINC code: MMs02004484
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C(C(=O)Nc1ccc(cc1)C(C)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-17(2)18-9-11-19(12-10-18)26-25(31)24(30)21-15-28(22-8-4-3-7-20(21)22)16-23(29)27-13-5-6-14-27/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.99345  SlogP: 4.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356183  Sterimol/B1: 2.48587  Sterimol/B2: 3.86865  Sterimol/B3: 4.5223
  Sterimol/B4: 9.91267  Sterimol/L: 18.4593 
 
 Surface and Volume Properties
  Accessible surface: 734.767  Positive charged surface: 475.82  Negative charged surface: 253.146  Volume: 414
  Hydrophobic surface: 591.611  Hydrophilic surface: 143.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.