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COMGENEX-ZINC04903246

 MMsINC code: MMs01166660
Type: Neutral
Formula: C21H23FN4O2
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCN(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23FN4O2/c1-25(2)13-12-23-21(27)20-14-19(15-4-6-16(22)7-5-15)24-26(20)17-8-10-18(28-3)11-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -4.47627  SlogP: 2.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349364  Sterimol/B1: 2.34426  Sterimol/B2: 4.34175  Sterimol/B3: 7.53767
  Sterimol/B4: 9.4972  Sterimol/L: 16.458 
 
 Surface and Volume Properties
  Accessible surface: 686.908  Positive charged surface: 472.184  Negative charged surface: 214.723  Volume: 366.5
  Hydrophobic surface: 622.12  Hydrophilic surface: 64.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01166661
COMGENEX-ZINC04903246