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PUBCHEM-ZINC02972435

 MMsINC code: MMs02970023
Type: Ionized
Formula: C21H29N4O+
SMILES:   O=C(NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1)C(C)C
InChI:   InChI=1/C21H28N4O/c1-17(2)21(26)23-16-20(18-7-6-10-22-15-18)25-13-11-24(12-14-25)19-8-4-3-5-9-19/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,23,26)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -2.42786  SlogP: 1.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132061  Sterimol/B1: 2.25136  Sterimol/B2: 3.5089  Sterimol/B3: 4.2134
  Sterimol/B4: 11.7358  Sterimol/L: 15.9944 
 
 Surface and Volume Properties
  Accessible surface: 637.738  Positive charged surface: 472.751  Negative charged surface: 164.987  Volume: 374.25
  Hydrophobic surface: 545.763  Hydrophilic surface: 91.975
 
 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:


MMs02970022
PUBCHEM-ZINC02972435