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COMGENEX-ZINC00252402

 MMsINC code: MMs01121048
Type: Ionized
Formula: C21H25N4O+
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N1CC[NH2+]CC1)C
InChI:   InChI=1/C21H24N4O/c1-16(24-13-11-22-12-14-24)20-23-19-10-6-5-9-18(19)21(26)25(20)15-17-7-3-2-4-8-17/h2-10,16,22H,11-15H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -3.96985  SlogP: 1.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203673  Sterimol/B1: 2.20899  Sterimol/B2: 6.00013  Sterimol/B3: 6.08048
  Sterimol/B4: 7.96332  Sterimol/L: 12.6785 
 
 Surface and Volume Properties
  Accessible surface: 602.665  Positive charged surface: 424.513  Negative charged surface: 178.152  Volume: 356.875
  Hydrophobic surface: 499.355  Hydrophilic surface: 103.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01121047
COMGENEX-ZINC00252402