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PUBCHEM-ZINC00627085

 MMsINC code: MMs02715399
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)=212.259 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: 0.0391558  Sterimol/B1: 2.38367  Sterimol/B2: 3.88519  Sterimol/B3: 4.38965
  Sterimol/B4: 6.61961  Sterimol/L: 20.3189 
 
 Surface and Volume Properties
  Accessible surface: 698.114  Positive charged surface: 475.698  Negative charged surface: 222.416  Volume: 410.375
  Hydrophobic surface: 551.292  Hydrophilic surface: 146.822
 
 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


MMs02715400
PUBCHEM-ZINC00627085