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ENAMINE-ZINC06786515

 MMsINC code: MMs01696636
Type: Ionized
Formula: C25H27N2O2+
SMILES:   O(C)c1ccc(cc1)C(C[NH2+]CC(O)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H26N2O2/c1-29-20-13-11-18(12-14-20)22(23-16-27-24-10-6-5-9-21(23)24)15-26-17-25(28)19-7-3-2-4-8-19/h2-14,16,22,25-28H,15,17H2,1H3/p+1/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.503 g/mol  logS: -4.71056  SlogP: 3.7009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104615  Sterimol/B1: 2.22929  Sterimol/B2: 3.5164  Sterimol/B3: 4.82799
  Sterimol/B4: 11.3311  Sterimol/L: 18.6157 
 
 Surface and Volume Properties
  Accessible surface: 710.308  Positive charged surface: 471.532  Negative charged surface: 234.768  Volume: 401.25
  Hydrophobic surface: 614.045  Hydrophilic surface: 96.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01696635
ENAMINE-ZINC06786515