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CHEMDIV-ZINC04569200

 MMsINC code: MMs00937946
Type: Neutral
Formula: C25H32N2O
SMILES:   O=C(NC1CCCC1)C(N1CCC(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N2O/c28-25(26-23-13-7-8-14-23)24(22-11-5-2-6-12-22)27-17-15-21(16-18-27)19-20-9-3-1-4-10-20/h1-6,9-12,21,23-24H,7-8,13-19H2,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -5.15635  SlogP: 4.83667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070833  Sterimol/B1: 3.20049  Sterimol/B2: 3.38197  Sterimol/B3: 4.00022
  Sterimol/B4: 9.20358  Sterimol/L: 17.435 
 
 Surface and Volume Properties
  Accessible surface: 691.393  Positive charged surface: 472.077  Negative charged surface: 219.316  Volume: 400.125
  Hydrophobic surface: 668.268  Hydrophilic surface: 23.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00937947
CHEMDIV-ZINC04569200