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CHEMBRIDGE-ZINC00527077

 MMsINC code: MMs00631002
Type: Neutral
Formula: C21H24N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H23N5/c1-16-13-17(2)24-21(23-16)25-20(22)26(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3,(H2,22,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-43.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.458 g/mol  logS: -5.16575  SlogP: 2.85564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175809  Sterimol/B1: 2.37444  Sterimol/B2: 2.8514  Sterimol/B3: 5.92461
  Sterimol/B4: 11.0504  Sterimol/L: 14.8385 
 
 Surface and Volume Properties
  Accessible surface: 647.402  Positive charged surface: 415.013  Negative charged surface: 232.389  Volume: 362.625
  Hydrophobic surface: 590.724  Hydrophilic surface: 56.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00631003
CHEMBRIDGE-ZINC00527077