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COMGENEX-ZINC06690687

 MMsINC code: MMs01186175
Type: Ionized
Formula: C21H31FN5O2+
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(CC[NH+]1CCOCC1)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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -2.35313  SlogP: 1.44  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180166  Sterimol/B1: 2.08398  Sterimol/B2: 3.09362  Sterimol/B3: 6.01988
  Sterimol/B4: 12.085  Sterimol/L: 15.8758 
 
 Surface and Volume Properties
  Accessible surface: 714.08  Positive charged surface: 536.681  Negative charged surface: 177.399  Volume: 402.625
  Hydrophobic surface: 602.102  Hydrophilic surface: 111.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01186174
COMGENEX-ZINC06690687