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ENAMINE-ZINC03410875

 MMsINC code: MMs01425634
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C(Nc1ccccc1C#N)CNc1ccccc1C[NH+](C)C1CCCCC1
InChI:   InChI=1/C23H28N4O/c1-27(20-11-3-2-4-12-20)17-19-10-6-7-13-21(19)25-16-23(28)26-22-14-8-5-9-18(22)15-24/h5-10,13-14,20,25H,2-4,11-12,16-17H2,1H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -4.8469  SlogP: 3.22268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836726  Sterimol/B1: 2.31322  Sterimol/B2: 5.65009  Sterimol/B3: 6.22605
  Sterimol/B4: 7.3882  Sterimol/L: 15.9207 
 
 Surface and Volume Properties
  Accessible surface: 666.892  Positive charged surface: 450.871  Negative charged surface: 216.021  Volume: 397.125
  Hydrophobic surface: 549.038  Hydrophilic surface: 117.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01425633
ENAMINE-ZINC03410875