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COMGENEX-ZINC05095816

 MMsINC code: MMs01174016
Type: Neutral
Formula: C23H25FN4O2
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H25FN4O2/c1-30-20-10-8-19(9-11-20)28-22(23(29)25-12-15-27-13-2-3-14-27)16-21(26-28)17-4-6-18(24)7-5-17/h4-11,16H,2-3,12-15H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.477 g/mol  logS: -5.02865  SlogP: 3.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280002  Sterimol/B1: 2.5627  Sterimol/B2: 2.84361  Sterimol/B3: 3.59113
  Sterimol/B4: 14.4251  Sterimol/L: 17.7111 
 
 Surface and Volume Properties
  Accessible surface: 719.556  Positive charged surface: 484.108  Negative charged surface: 235.448  Volume: 393.125
  Hydrophobic surface: 657.827  Hydrophilic surface: 61.729
 
 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


MMs01174017
COMGENEX-ZINC05095816