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PUBCHEM-ZINC06145078

 MMsINC code: MMs03562265
Type: Neutral
Formula: C23H30N2O3
SMILES:   O1C(CC(OC1c1ccc(cc1)CN)CN(CC=C)C)c1ccc(cc1)CO
InChI:   InChI=1/C23H30N2O3/c1-3-12-25(2)15-21-13-22(19-8-6-18(16-26)7-9-19)28-23(27-21)20-10-4-17(14-24)5-11-20/h3-11,21-23,26H,1,12-16,24H2,2H3/t21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.47302  SlogP: 4.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104902  Sterimol/B1: 2.39848  Sterimol/B2: 2.63441  Sterimol/B3: 6.11006
  Sterimol/B4: 11.4128  Sterimol/L: 16.9187 
 
 Surface and Volume Properties
  Accessible surface: 724.628  Positive charged surface: 509.824  Negative charged surface: 214.804  Volume: 395
  Hydrophobic surface: 529.672  Hydrophilic surface: 194.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03562266
PUBCHEM-ZINC06145078