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ENAMINE-ZINC03505237

 MMsINC code: MMs01479303
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C(=O)c1c2CCCCCc2nc2c1cccc2)C(C(=O)N(C)C1CCCCC1)C
InChI:   InChI=1/C25H32N2O3/c1-17(24(28)27(2)18-11-5-3-6-12-18)30-25(29)23-19-13-7-4-8-15-21(19)26-22-16-10-9-14-20(22)23/h9-10,14,16-18H,3-8,11-13,15H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.82411  SlogP: 4.84004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596042  Sterimol/B1: 3.14361  Sterimol/B2: 3.83335  Sterimol/B3: 4.58658
  Sterimol/B4: 9.03674  Sterimol/L: 17.6217 
 
 Surface and Volume Properties
  Accessible surface: 692.679  Positive charged surface: 468.126  Negative charged surface: 219.428  Volume: 409.875
  Hydrophobic surface: 608.653  Hydrophilic surface: 84.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.