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ENAMINE-ZINC03349425

 MMsINC code: MMs01388612
Type: Ionized
Formula: C23H35N2O2+
SMILES:   O(CC(O)C[NH2+]CCN(CC)c1cc(ccc1)C)c1ccccc1C(C)C
InChI:   InChI=1/C23H34N2O2/c1-5-25(20-10-8-9-19(4)15-20)14-13-24-16-21(26)17-27-23-12-7-6-11-22(23)18(2)3/h6-12,15,18,21,24,26H,5,13-14,16-17H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.545 g/mol  logS: -4.68906  SlogP: 2.94802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634562  Sterimol/B1: 2.18733  Sterimol/B2: 4.43306  Sterimol/B3: 4.68168
  Sterimol/B4: 8.05058  Sterimol/L: 19.8799 
 
 Surface and Volume Properties
  Accessible surface: 743.076  Positive charged surface: 534.432  Negative charged surface: 208.644  Volume: 411.25
  Hydrophobic surface: 623.116  Hydrophilic surface: 119.96
 
 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:


MMs01388611
ENAMINE-ZINC03349425