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NCID-ZINC01676444

 MMsINC code: MMs02311640
Type: Neutral
Formula: C17H24N5+
SMILES:   [NH2+]=C(Nc1ccc(N(C)C)cc1)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C17H23N5/c1-21(2)15-9-5-13(6-10-15)19-17(18)20-14-7-11-16(12-8-14)22(3)4/h5-12H,1-4H3,(H3,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -3.28324  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121256  Sterimol/B1: 2.37947  Sterimol/B2: 3.28537  Sterimol/B3: 4.20358
  Sterimol/B4: 4.26361  Sterimol/L: 19.8963 
 
 Surface and Volume Properties
  Accessible surface: 601.208  Positive charged surface: 485.182  Negative charged surface: 116.026  Volume: 320
  Hydrophobic surface: 505.974  Hydrophilic surface: 95.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02311641
NCID-ZINC01676444