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ASINEX-ZINC03058326

 MMsINC code: MMs00284642
Type: Neutral
Formula: C25H23NO
SMILES:   O=C(Nc1cc(C)c(cc1)C)C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C25H23NO/c1-15-11-12-17(13-16(15)2)26-25(27)23-14-22-18-7-3-5-9-20(18)24(23)21-10-6-4-8-19(21)22/h3-13,22-24H,14H2,1-2H3,(H,26,27)/t22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.465 g/mol  logS: -6.45917  SlogP: 5.53924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130245  Sterimol/B1: 3.60291  Sterimol/B2: 4.34247  Sterimol/B3: 5.21281
  Sterimol/B4: 5.45933  Sterimol/L: 17.1965 
 
 Surface and Volume Properties
  Accessible surface: 626.082  Positive charged surface: 382.611  Negative charged surface: 243.472  Volume: 361.125
  Hydrophobic surface: 603.981  Hydrophilic surface: 22.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.