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COMGENEX-ZINC06688920

 MMsINC code: MMs01183981
Type: Ionized
Formula: C22H33N4O2+
SMILES:   O1CC[NH+](CC1)CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)C(C)C
InChI:   InChI=1/C22H32N4O2/c1-18(2)22(27)26(11-10-24-12-14-28-15-13-24)17-21-23-8-9-25(21)16-20-6-4-19(3)5-7-20/h4-9,18H,10-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -2.57277  SlogP: 1.67232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817318  Sterimol/B1: 2.53194  Sterimol/B2: 5.42457  Sterimol/B3: 5.5859
  Sterimol/B4: 6.61269  Sterimol/L: 18.4082 
 
 Surface and Volume Properties
  Accessible surface: 678.848  Positive charged surface: 517.706  Negative charged surface: 161.142  Volume: 410.125
  Hydrophobic surface: 558.019  Hydrophilic surface: 120.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01183980
COMGENEX-ZINC06688920