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AURORAFEINCHEMIE-ZINC02110982

 MMsINC code: MMs00450379
Type: Neutral
Formula: C23H24N2O2
SMILES:   O1c2c(CC1C)cc(cc2)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H24N2O2/c1-15-12-17-13-16(8-9-20(17)27-15)10-11-23-22(2,3)18-6-4-5-7-19(18)25(23)14-21(26)24-23/h4-11,13,15H,12,14H2,1-3H3,(H,24,26)/b11-10+/t15-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.11225  SlogP: 3.64707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841146  Sterimol/B1: 4.19667  Sterimol/B2: 4.34286  Sterimol/B3: 4.54986
  Sterimol/B4: 6.18621  Sterimol/L: 17.1062 
 
 Surface and Volume Properties
  Accessible surface: 621.015  Positive charged surface: 379.37  Negative charged surface: 241.645  Volume: 359.25
  Hydrophobic surface: 480.449  Hydrophilic surface: 140.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.