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PUBCHEM-ZINC02668887

 MMsINC code: MMs02908776
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(NC(C(=O)NCCN(C)C)C)c1cc(ccc1)C
InChI:   InChI=1/C15H23N3O2/c1-11-6-5-7-13(10-11)15(20)17-12(2)14(19)16-8-9-18(3)4/h5-7,10,12H,8-9H2,1-4H3,(H,16,19)(H,17,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -2.4026  SlogP: 0.79112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344549  Sterimol/B1: 2.46385  Sterimol/B2: 4.07189  Sterimol/B3: 4.45223
  Sterimol/B4: 4.55165  Sterimol/L: 19.2145 
 
 Surface and Volume Properties
  Accessible surface: 575.193  Positive charged surface: 412.128  Negative charged surface: 163.065  Volume: 288.625
  Hydrophobic surface: 478.013  Hydrophilic surface: 97.18
 
 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


MMs02908777
PUBCHEM-ZINC02668887