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PUBCHEM-ZINC03046793

 MMsINC code: MMs02985657
Type: Neutral
Formula: C19H24N4O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NC(CC)C
InChI:   InChI=1/C19H24N4O2/c1-3-14(2)21-18(24)12-17(22-11-9-20-13-22)19(25)23-10-8-15-6-4-5-7-16(15)23/h4-7,9,11,13-14,17H,3,8,10,12H2,1-2H3,(H,21,24)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -2.8681  SlogP: 2.41377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126876  Sterimol/B1: 3.45257  Sterimol/B2: 3.58453  Sterimol/B3: 5.57625
  Sterimol/B4: 6.45158  Sterimol/L: 17.3296 
 
 Surface and Volume Properties
  Accessible surface: 612.942  Positive charged surface: 430.753  Negative charged surface: 182.189  Volume: 341.375
  Hydrophobic surface: 503.457  Hydrophilic surface: 109.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.