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PUBCHEM-ZINC05676593

 MMsINC code: MMs03344334
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(N(C(C(=O)NC(C)(C)C)C)C1CCCC1)c1[nH]c(cc1)-c1ccccc1
InChI:   InChI=1/C23H31N3O2/c1-16(21(27)25-23(2,3)4)26(18-12-8-9-13-18)22(28)20-15-14-19(24-20)17-10-6-5-7-11-17/h5-7,10-11,14-16,18,24H,8-9,12-13H2,1-4H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -4.85367  SlogP: 4.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154957  Sterimol/B1: 1.969  Sterimol/B2: 5.95925  Sterimol/B3: 6.14304
  Sterimol/B4: 7.0553  Sterimol/L: 15.5704 
 
 Surface and Volume Properties
  Accessible surface: 657.45  Positive charged surface: 415.345  Negative charged surface: 242.106  Volume: 395.5
  Hydrophobic surface: 558.554  Hydrophilic surface: 98.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.