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NCID-ZINC04366852

 MMsINC code: MMs02384329
Type: Neutral
Formula: C19H23N5+2
SMILES:   [NH2+]=C(Nc1c2c(c3c(c1)cccc3)cccc2)NC(=[NH2+])NC(C)C
InChI:   InChI=1/C19H21N5/c1-12(2)22-18(20)24-19(21)23-17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17/h3-12H,1-2H3,(H5,20,21,22,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -6.41964  SlogP: 0.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115942  Sterimol/B1: 3.28543  Sterimol/B2: 4.63664  Sterimol/B3: 5.28217
  Sterimol/B4: 6.20669  Sterimol/L: 16.1824 
 
 Surface and Volume Properties
  Accessible surface: 592.402  Positive charged surface: 383.367  Negative charged surface: 192.016  Volume: 330.5
  Hydrophobic surface: 422.672  Hydrophilic surface: 169.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs02384330
NCID-ZINC04366852