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CHEMDIV-ZINC06751104

 MMsINC code: MMs01013991
Type: Ionized
Formula: C18H22N5O+
SMILES:   O=C(NCCc1[nH+]c[nH]c1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C18H21N5O/c1-3-14-15(4-2)23-17-9-12(5-6-16(17)22-14)18(24)20-8-7-13-10-19-11-21-13/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,21)(H,20,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -2.42265  SlogP: 1.86921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270111  Sterimol/B1: 2.21884  Sterimol/B2: 2.93074  Sterimol/B3: 4.50058
  Sterimol/B4: 6.36016  Sterimol/L: 19.844 
 
 Surface and Volume Properties
  Accessible surface: 619.559  Positive charged surface: 478.108  Negative charged surface: 141.451  Volume: 326.25
  Hydrophobic surface: 396.24  Hydrophilic surface: 223.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01013990
CHEMDIV-ZINC06751104