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ENAMINE-ZINC05072784

 MMsINC code: MMs01583878
Type: Ionized
Formula: C17H22N5O+
SMILES:   O=C1N=C(NC(=C1)C)NN=C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C17H21N5O/c1-13-11-16(23)19-17(18-13)21-20-15-7-9-22(10-8-15)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,18,19,21,23)/p+1

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Potential Energy
Epot(MMFF94)=40.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -2.9061  SlogP: 0.4669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407152  Sterimol/B1: 2.48569  Sterimol/B2: 3.30888  Sterimol/B3: 3.6136
  Sterimol/B4: 7.19003  Sterimol/L: 17.6836 
 
 Surface and Volume Properties
  Accessible surface: 597.82  Positive charged surface: 393.093  Negative charged surface: 204.727  Volume: 312.625
  Hydrophobic surface: 450.978  Hydrophilic surface: 146.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01583877
ENAMINE-ZINC05072784