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CHEMSTAR-ZINC04553843

 MMsINC code: MMs01117556
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC(=O)N1CCN(CC1)C1CC(CCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H30N2O2/c1-18-5-4-8-21(15-18)24-11-13-25(14-12-24)23(26)17-27-22-10-9-19-6-2-3-7-20(19)16-22/h2-3,6-7,9-10,16,18,21H,4-5,8,11-15,17H2,1H3/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.41281  SlogP: 3.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029376  Sterimol/B1: 2.02725  Sterimol/B2: 2.21721  Sterimol/B3: 5.13392
  Sterimol/B4: 7.04465  Sterimol/L: 20.8247 
 
 Surface and Volume Properties
  Accessible surface: 659.69  Positive charged surface: 456.041  Negative charged surface: 192.862  Volume: 374.5
  Hydrophobic surface: 599.336  Hydrophilic surface: 60.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01117557
CHEMSTAR-ZINC04553843