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PUBCHEM-ZINC04679233

 MMsINC code: MMs03154293
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCCCc1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-3-28-21-13-11-20(12-14-21)22-18-25-23(26(22)16-17-27-2)24-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,18H,3,7,10,15-17H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.22786  SlogP: 4.90627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250316  Sterimol/B1: 3.54226  Sterimol/B2: 3.8  Sterimol/B3: 4.02822
  Sterimol/B4: 7.32873  Sterimol/L: 23.1591 
 
 Surface and Volume Properties
  Accessible surface: 742.111  Positive charged surface: 532.576  Negative charged surface: 209.535  Volume: 396.875
  Hydrophobic surface: 663.372  Hydrophilic surface: 78.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.