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COMGENEX-ZINC06690687

 MMsINC code: MMs01186174
Type: Neutral
Formula: C21H30FN5O2
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(CCN1CCOCC1)C(=O)NCCC
InChI:   InChI=1/C21H30FN5O2/c1-2-6-24-21(28)27(10-9-25-11-13-29-14-12-25)17-20-23-7-8-26(20)16-18-4-3-5-19(22)15-18/h3-5,7-8,15H,2,6,9-14,16-17H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -2.37752  SlogP: 2.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172637  Sterimol/B1: 3.07332  Sterimol/B2: 4.05167  Sterimol/B3: 5.1386
  Sterimol/B4: 11.0792  Sterimol/L: 16.0065 
 
 Surface and Volume Properties
  Accessible surface: 703.776  Positive charged surface: 523.622  Negative charged surface: 180.154  Volume: 398.5
  Hydrophobic surface: 604.626  Hydrophilic surface: 99.15
 
 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


MMs01186175
COMGENEX-ZINC06690687