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COMGENEX-ZINC06689164

 MMsINC code: MMs01184254
Type: Neutral
Formula: C21H30FN5O2
SMILES:   Fc1ccccc1Cn1ccnc1CN(CCN1CCOCC1)C(=O)NC(C)C
InChI:   InChI=1/C21H30FN5O2/c1-17(2)24-21(28)27(10-9-25-11-13-29-14-12-25)16-20-23-7-8-26(20)15-18-5-3-4-6-19(18)22/h3-8,17H,9-16H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -2.50296  SlogP: 2.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189061  Sterimol/B1: 2.57119  Sterimol/B2: 4.905  Sterimol/B3: 5.17692
  Sterimol/B4: 10.0388  Sterimol/L: 16.1297 
 
 Surface and Volume Properties
  Accessible surface: 695.27  Positive charged surface: 523.395  Negative charged surface: 171.874  Volume: 399.625
  Hydrophobic surface: 588.058  Hydrophilic surface: 107.212
 
 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


MMs01184255
COMGENEX-ZINC06689164