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NANOSIN-ZINC04747617

 MMsINC code: MMs02211282
Type: Neutral
Formula: C23H30N2O2
SMILES:   O=C(NC(C(=O)N1CCCC1)C12CC3CC(C1)CC(C2)C3)c1ccccc1
InChI:   InChI=1/C23H30N2O2/c26-21(19-6-2-1-3-7-19)24-20(22(27)25-8-4-5-9-25)23-13-16-10-17(14-23)12-18(11-16)15-23/h1-3,6-7,16-18,20H,4-5,8-15H2,(H,24,26)/t16-,17+,18-,20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.86769  SlogP: 3.6238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177589  Sterimol/B1: 3.62959  Sterimol/B2: 4.01881  Sterimol/B3: 4.13428
  Sterimol/B4: 7.58158  Sterimol/L: 15.4708 
 
 Surface and Volume Properties
  Accessible surface: 605.46  Positive charged surface: 431.139  Negative charged surface: 174.321  Volume: 366
  Hydrophobic surface: 557.998  Hydrophilic surface: 47.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.