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ENAMINE-ZINC06941378

 MMsINC code: MMs01715140
Type: Ionized
Formula: C23H27N2O2+
SMILES:   O(C)c1c(cccc1OC)C1c2c([nH]c3c2cccc3)C2([NH2+]C1)CCCC2
InChI:   InChI=1/C23H26N2O2/c1-26-19-11-7-9-15(21(19)27-2)17-14-24-23(12-5-6-13-23)22-20(17)16-8-3-4-10-18(16)25-22/h3-4,7-11,17,24-25H,5-6,12-14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -4.42682  SlogP: 3.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152927  Sterimol/B1: 3.14885  Sterimol/B2: 4.44049  Sterimol/B3: 5.40351
  Sterimol/B4: 8.39997  Sterimol/L: 16.2901 
 
 Surface and Volume Properties
  Accessible surface: 607.927  Positive charged surface: 458.621  Negative charged surface: 146.123  Volume: 371.375
  Hydrophobic surface: 557.785  Hydrophilic surface: 50.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01715139
ENAMINE-ZINC06941378