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NCID-ZINC01731185

 MMsINC code: MMs02354070
Type: Neutral
Formula: C23H35NO2
SMILES:   O(C(C(CN(C)C)C)(CC=C(C)C)c1ccccc1)C(=O)CC=C(C)C
InChI:   InChI=1/C23H35NO2/c1-18(2)13-14-22(25)26-23(16-15-19(3)4,20(5)17-24(6)7)21-11-9-8-10-12-21/h8-13,15,20H,14,16-17H2,1-7H3/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.538 g/mol  logS: -4.77284  SlogP: 5.6469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14486  Sterimol/B1: 2.42877  Sterimol/B2: 4.97604  Sterimol/B3: 6.12691
  Sterimol/B4: 8.43536  Sterimol/L: 16.3284 
 
 Surface and Volume Properties
  Accessible surface: 657.446  Positive charged surface: 471.808  Negative charged surface: 185.638  Volume: 394
  Hydrophobic surface: 614.137  Hydrophilic surface: 43.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02354071
NCID-ZINC01731185