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COMGENEX-ZINC06710196

 MMsINC code: MMs01190835
Type: Neutral
Formula: C20H24N3O3-
SMILES:   O=C(NCCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-])C1CCCC1
InChI:   InChI=1/C20H25N3O3/c24-19(14-3-1-2-4-14)21-10-9-18-22-16-11-15(20(25)26)7-8-17(16)23(18)12-13-5-6-13/h7-8,11,13-14H,1-6,9-10,12H2,(H,21,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -3.93587  SlogP: 1.92507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549405  Sterimol/B1: 3.35468  Sterimol/B2: 3.85593  Sterimol/B3: 5.13651
  Sterimol/B4: 5.61908  Sterimol/L: 18.453 
 
 Surface and Volume Properties
  Accessible surface: 622.357  Positive charged surface: 412.631  Negative charged surface: 209.726  Volume: 349
  Hydrophobic surface: 450.697  Hydrophilic surface: 171.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01190836
COMGENEX-ZINC06710196