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CHEMBLOCK-ZINC04776299

 MMsINC code: MMs00578972
Type: Neutral
Formula: C14H18N4
SMILES:   n1cccc(C)c1NCCNc1ncccc1C
InChI:   InChI=1/C14H18N4/c1-11-5-3-7-15-13(11)17-9-10-18-14-12(2)6-4-8-16-14/h3-8H,9-10H2,1-2H3,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -1.19932  SlogP: 2.61744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107586  Sterimol/B1: 2.50718  Sterimol/B2: 2.51196  Sterimol/B3: 2.51473
  Sterimol/B4: 6.78447  Sterimol/L: 15.9792 
 
 Surface and Volume Properties
  Accessible surface: 515.227  Positive charged surface: 374.71  Negative charged surface: 140.517  Volume: 256.25
  Hydrophobic surface: 466.71  Hydrophilic surface: 48.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00578973
CHEMBLOCK-ZINC04776299