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CHEMDIV-ZINC00248135

 MMsINC code: MMs00845966
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4142 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: 0.0870215  Sterimol/B1: 3.2475  Sterimol/B2: 3.65634  Sterimol/B3: 4.14565
  Sterimol/B4: 7.80571  Sterimol/L: 16.5988 
 
 Surface and Volume Properties
  Accessible surface: 608.408  Positive charged surface: 436.628  Negative charged surface: 171.78  Volume: 341.875
  Hydrophobic surface: 491.104  Hydrophilic surface: 117.304
 
 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.