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PUBCHEM-ZINC00627093

 MMsINC code: MMs02715407
Type: Neutral
Formula: C25H29N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(CC2)c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-18-6-10-20(11-7-18)27-14-16-28(17-15-27)21-12-8-19(9-13-21)26-24(29)22-4-2-3-5-23(22)25(30)31/h2-3,6-13,22-23H,4-5,14-17H2,1H3,(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)=212.203 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: 0.0376488  Sterimol/B1: 3.93433  Sterimol/B2: 4.11587  Sterimol/B3: 4.49173
  Sterimol/B4: 4.65484  Sterimol/L: 21.2273 
 
 Surface and Volume Properties
  Accessible surface: 712.604  Positive charged surface: 479.23  Negative charged surface: 233.373  Volume: 408.5
  Hydrophobic surface: 563.261  Hydrophilic surface: 149.343
 
 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


MMs02715408
PUBCHEM-ZINC00627093