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CHEMBLOCK-ZINC03622251

 MMsINC code: MMs00538231
Type: Ionized
Formula: C16H21N4O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2[nH]ccn2)cc1
InChI:   InChI=1/C16H20N4O/c1-11-13(5-6-17-10-16-18-7-8-19-16)14-9-12(21-2)3-4-15(14)20-11/h3-4,7-9,17,20H,5-6,10H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -2.02007  SlogP: 1.78049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418213  Sterimol/B1: 2.30459  Sterimol/B2: 3.2147  Sterimol/B3: 3.32662
  Sterimol/B4: 9.51066  Sterimol/L: 16.9672 
 
 Surface and Volume Properties
  Accessible surface: 573.496  Positive charged surface: 434.2  Negative charged surface: 134.086  Volume: 292.375
  Hydrophobic surface: 440.031  Hydrophilic surface: 133.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00538230
CHEMBLOCK-ZINC03622251