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COMGENEX-ZINC06690345

 MMsINC code: MMs01185670
Type: Ionized
Formula: C19H24N3O3-
SMILES:   O=C(NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-])C1CCC1
InChI:   InChI=1/C19H25N3O3/c1-3-12(2)22-16-8-7-14(19(24)25)11-15(16)21-17(22)9-10-20-18(23)13-5-4-6-13/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,20,23)(H,24,25)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.64813  SlogP: 1.92507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628719  Sterimol/B1: 2.23013  Sterimol/B2: 2.58645  Sterimol/B3: 4.49726
  Sterimol/B4: 8.27446  Sterimol/L: 18.2347 
 
 Surface and Volume Properties
  Accessible surface: 615.547  Positive charged surface: 268.579  Negative charged surface: 177.094  Volume: 341.75
  Hydrophobic surface: 438.25  Hydrophilic surface: 177.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01185669
COMGENEX-ZINC06690345