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PUBCHEM-ZINC00248173

 MMsINC code: MMs02645382
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1nccc(c1)C)C1CCC(CC1)C
InChI:   InChI=1/C19H29N3O2/c1-12(2)17(19(24)21-16-11-14(4)9-10-20-16)22-18(23)15-7-5-13(3)6-8-15/h9-13,15,17H,5-8H2,1-4H3,(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)=77.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -4.38707  SlogP: 3.29562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114224  Sterimol/B1: 2.46354  Sterimol/B2: 2.64324  Sterimol/B3: 5.41669
  Sterimol/B4: 8.65626  Sterimol/L: 15.6689 
 
 Surface and Volume Properties
  Accessible surface: 607.922  Positive charged surface: 440.135  Negative charged surface: 167.787  Volume: 343
  Hydrophobic surface: 490.29  Hydrophilic surface: 117.632
 
 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.