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COMGENEX-ZINC04979359

 MMsINC code: MMs01172485
Type: Neutral
Formula: C15H22N4O
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(NCCN(C)C)C
InChI:   InChI=1/C15H22N4O/c1-11(16-9-10-18(2)3)14-17-13-8-6-5-7-12(13)15(20)19(14)4/h5-8,11,16H,9-10H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -2.0775  SlogP: 1.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729109  Sterimol/B1: 2.18185  Sterimol/B2: 3.50127  Sterimol/B3: 5.26912
  Sterimol/B4: 6.72368  Sterimol/L: 15.9889 
 
 Surface and Volume Properties
  Accessible surface: 543.924  Positive charged surface: 419.217  Negative charged surface: 124.707  Volume: 284.375
  Hydrophobic surface: 465.01  Hydrophilic surface: 78.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01172486
COMGENEX-ZINC04979359