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PUBCHEM-ZINC00627079

 MMsINC code: MMs02715395
Type: Neutral
Formula: C25H29N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(CC2)c2cc(ccc2)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-18-5-4-6-21(17-18)28-15-13-27(14-16-28)20-11-9-19(10-12-20)26-24(29)22-7-2-3-8-23(22)25(30)31/h2-6,9-12,17,22-23H,7-8,13-16H2,1H3,(H,26,29)(H,30,31)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -3.78619  SlogP: 3.92712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195676  Sterimol/B1: 2.95988  Sterimol/B2: 3.05605  Sterimol/B3: 3.5347
  Sterimol/B4: 6.70125  Sterimol/L: 22.4567 
 
 Surface and Volume Properties
  Accessible surface: 713.439  Positive charged surface: 476.313  Negative charged surface: 237.126  Volume: 412.5
  Hydrophobic surface: 560.384  Hydrophilic surface: 153.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02715396
PUBCHEM-ZINC00627079