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COMGENEX-ZINC06696906

 MMsINC code: MMs01188801
Type: Ionized
Formula: C19H21N4O4-
SMILES:   o1cccc1Cn1c2c(nc1CCNC(=O)CN(C)C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C19H22N4O4/c1-22(2)12-18(24)20-8-7-17-21-15-10-13(19(25)26)5-6-16(15)23(17)11-14-4-3-9-27-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.401 g/mol  logS: -3.38522  SlogP: 0.52777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685345  Sterimol/B1: 3.75143  Sterimol/B2: 4.011  Sterimol/B3: 4.86532
  Sterimol/B4: 6.15591  Sterimol/L: 18.7099 
 
 Surface and Volume Properties
  Accessible surface: 622.529  Positive charged surface: 408.85  Negative charged surface: 213.679  Volume: 352.375
  Hydrophobic surface: 465.031  Hydrophilic surface: 157.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01188800
COMGENEX-ZINC06696906