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PUBCHEM-ZINC03696158

 MMsINC code: MMs03046193
Type: Neutral
Formula: C23H33N3O
SMILES:   O(CCN(CC)CC)c1cc2c(cc1)C(NCC2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H33N3O/c1-5-26(6-2)15-16-27-21-11-12-22-19(17-21)13-14-24-23(22)18-7-9-20(10-8-18)25(3)4/h7-12,17,23-24H,5-6,13-16H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.537 g/mol  logS: -3.60725  SlogP: 3.80377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831734  Sterimol/B1: 2.50135  Sterimol/B2: 4.78094  Sterimol/B3: 6.30366
  Sterimol/B4: 7.14946  Sterimol/L: 18.2235 
 
 Surface and Volume Properties
  Accessible surface: 702.262  Positive charged surface: 559.002  Negative charged surface: 143.259  Volume: 396.75
  Hydrophobic surface: 632.712  Hydrophilic surface: 69.55
 
 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


MMs03046194
PUBCHEM-ZINC03696158