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ENAMINE-ZINC05267196

 MMsINC code: MMs01605741
Type: Ionized
Formula: C22H31N4O+
SMILES:   O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)CC(n1ccnc1)CCC
InChI:   InChI=1/C22H30N4O/c1-2-7-21(26-13-11-23-19-26)18-22(27)25-16-14-24(15-17-25)12-6-10-20-8-4-3-5-9-20/h3-6,8-11,13,19,21H,2,7,12,14-18H2,1H3/p+1/b10-6+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -3.17187  SlogP: 2.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448896  Sterimol/B1: 2.37658  Sterimol/B2: 3.99552  Sterimol/B3: 4.6263
  Sterimol/B4: 7.68466  Sterimol/L: 21.1938 
 
 Surface and Volume Properties
  Accessible surface: 706.095  Positive charged surface: 526.805  Negative charged surface: 179.289  Volume: 397.75
  Hydrophobic surface: 598.776  Hydrophilic surface: 107.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01605740
ENAMINE-ZINC05267196