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COMGENEX-ZINC06723513

 MMsINC code: MMs01194224
Type: Ionized
Formula: C20H28FN4O2+
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)CC)CC[NH+]1CCOCC1
InChI:   InChI=1/C20H27FN4O2/c1-2-20(26)25(10-9-23-11-13-27-14-12-23)16-19-22-7-8-24(19)15-17-3-5-18(21)6-4-17/h3-8H,2,9-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -2.19206  SlogP: 1.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211283  Sterimol/B1: 2.04845  Sterimol/B2: 3.07417  Sterimol/B3: 6.85684
  Sterimol/B4: 9.80399  Sterimol/L: 15.7823 
 
 Surface and Volume Properties
  Accessible surface: 663.72  Positive charged surface: 492.808  Negative charged surface: 170.912  Volume: 374.625
  Hydrophobic surface: 550.396  Hydrophilic surface: 113.324
 
 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:


MMs01194223
COMGENEX-ZINC06723513