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CHEMDIV-ZINC00248140

 MMsINC code: MMs00845967
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ncc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C19H29N3O2/c1-12(2)17(19(24)21-16-10-7-14(4)11-20-16)22-18(23)15-8-5-13(3)6-9-15/h7,10-13,15,17H,5-6,8-9H2,1-4H3,(H,22,23)(H,20,21,24)/t13-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -4.07362  SlogP: 3.29562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077822  Sterimol/B1: 3.43312  Sterimol/B2: 3.68738  Sterimol/B3: 4.08527
  Sterimol/B4: 5.40639  Sterimol/L: 18.1878 
 
 Surface and Volume Properties
  Accessible surface: 591.273  Positive charged surface: 423.909  Negative charged surface: 167.364  Volume: 340.625
  Hydrophobic surface: 461.719  Hydrophilic surface: 129.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.