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ENAMINE-ZINC06585322

 MMsINC code: MMs01677963
Type: Neutral
Formula: C25H33N3O
SMILES:   O=C(NC1CCCC1)C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H33N3O/c1-20(25(29)26-23-14-8-9-15-23)27-16-18-28(19-17-27)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,20,23-24H,8-9,14-19H2,1H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -4.52666  SlogP: 3.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779352  Sterimol/B1: 2.11117  Sterimol/B2: 4.23538  Sterimol/B3: 5.85118
  Sterimol/B4: 7.27441  Sterimol/L: 18.2862 
 
 Surface and Volume Properties
  Accessible surface: 695.679  Positive charged surface: 487.178  Negative charged surface: 208.501  Volume: 412.375
  Hydrophobic surface: 648.661  Hydrophilic surface: 47.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01677964
ENAMINE-ZINC06585322