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COMGENEX-ZINC06696799

 MMsINC code: MMs01188677
Type: Neutral
Formula: C19H26N4O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1ccccc1)C(=O)NCC
InChI:   InChI=1/C19H26N4O2/c1-2-20-19(24)23(14-17-9-6-12-25-17)15-18-21-10-11-22(18)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,2,6,9,12-15H2,1H3,(H,20,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.38642  SlogP: 3.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104346  Sterimol/B1: 3.66404  Sterimol/B2: 3.67705  Sterimol/B3: 4.95136
  Sterimol/B4: 7.80412  Sterimol/L: 16.3463 
 
 Surface and Volume Properties
  Accessible surface: 619.085  Positive charged surface: 452.006  Negative charged surface: 167.079  Volume: 349.5
  Hydrophobic surface: 527.45  Hydrophilic surface: 91.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.