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PUBCHEM-ZINC00627067

 MMsINC code: MMs02715387
Type: Neutral
Formula: C25H29N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(CC2)c2ccccc2C)cc1
InChI:   InChI=1/C25H29N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2-6,9-13,21-22H,7-8,14-17H2,1H3,(H,26,29)(H,30,31)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -3.47274  SlogP: 3.92712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534509  Sterimol/B1: 2.70834  Sterimol/B2: 3.55949  Sterimol/B3: 4.45872
  Sterimol/B4: 6.85403  Sterimol/L: 20.3368 
 
 Surface and Volume Properties
  Accessible surface: 698.851  Positive charged surface: 478.506  Negative charged surface: 220.345  Volume: 411.875
  Hydrophobic surface: 554.368  Hydrophilic surface: 144.483
 
 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


MMs02715388
PUBCHEM-ZINC00627067