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COMGENEX-ZINC06690780

 MMsINC code: MMs01186309
Type: Ionized
Formula: C19H24N3O3-
SMILES:   O=C(NC(C(C)C)c1nc2cc(ccc2n1CC)C(=O)[O-])C1CCC1
InChI:   InChI=1/C19H25N3O3/c1-4-22-15-9-8-13(19(24)25)10-14(15)20-17(22)16(11(2)3)21-18(23)12-6-5-7-12/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.78843  SlogP: 2.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206393  Sterimol/B1: 2.52254  Sterimol/B2: 3.59682  Sterimol/B3: 6.69819
  Sterimol/B4: 7.43495  Sterimol/L: 16.9892 
 
 Surface and Volume Properties
  Accessible surface: 604.59  Positive charged surface: 245.496  Negative charged surface: 197.339  Volume: 343.5
  Hydrophobic surface: 420.489  Hydrophilic surface: 184.101
 
 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:


MMs01186308
COMGENEX-ZINC06690780