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COMGENEX-ZINC06690345

 MMsINC code: MMs01185669
Type: Neutral
Formula: C19H25N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=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)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.38768  SlogP: 3.25977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618528  Sterimol/B1: 2.22687  Sterimol/B2: 3.24185  Sterimol/B3: 4.0059
  Sterimol/B4: 9.49006  Sterimol/L: 18.3473 
 
 Surface and Volume Properties
  Accessible surface: 628.744  Positive charged surface: 292.433  Negative charged surface: 169.163  Volume: 340.5
  Hydrophobic surface: 429.29  Hydrophilic surface: 199.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185670
COMGENEX-ZINC06690345