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ENAMINE-ZINC05827637

 MMsINC code: MMs01641712
Type: Tautomer
Formula: C19H19N3O3
SMILES:   O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C19H19N3O3/c1-11(21)15(9-20)18(23)10-25-19(24)12-6-7-17-14(8-12)13-4-2-3-5-16(13)22-17/h6-8,15,21-22H,2-5,10H2,1H3/b21-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.14999  SlogP: 2.95199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187171  Sterimol/B1: 2.52329  Sterimol/B2: 3.93967  Sterimol/B3: 4.68234
  Sterimol/B4: 5.01217  Sterimol/L: 19.842 
 
 Surface and Volume Properties
  Accessible surface: 613.728  Positive charged surface: 390.081  Negative charged surface: 218.669  Volume: 322.5
  Hydrophobic surface: 409.168  Hydrophilic surface: 204.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01641710
ENAMINE-ZINC05827637