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COMGENEX-ZINC06689516

 MMsINC code: MMs01184645
Type: Neutral
Formula: C18H26N4O2
SMILES:   O(CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)NCC)C
InChI:   InChI=1/C18H26N4O2/c1-4-19-18(23)22(11-12-24-3)14-17-20-9-10-21(17)13-16-7-5-15(2)6-8-16/h5-10H,4,11-14H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -2.30796  SlogP: 2.95052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185545  Sterimol/B1: 2.38319  Sterimol/B2: 4.07968  Sterimol/B3: 6.32762
  Sterimol/B4: 8.61041  Sterimol/L: 15.4718 
 
 Surface and Volume Properties
  Accessible surface: 611.594  Positive charged surface: 464.927  Negative charged surface: 146.666  Volume: 341
  Hydrophobic surface: 526.275  Hydrophilic surface: 85.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.