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CHEMBLOCK-ZINC00974386

MMsINC code: MMs00510004

Type: Neutral
Formula: C24H21NO
SMILES:   Oc1ccccc1-c1c2CC(CCc2nc2c1c1c(cc2)cccc1)C
InChI:   InChI=1/C24H21NO/c1-15-10-12-20-19(14-15)23(18-8-4-5-9-22(18)26)24-17-7-3-2-6-16(17)11-13-21(24)25-20/h2-9,11,13,15,26H,10,12,14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.438 g/mol  logS: -7.51976  SlogP: 5.88534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913311  Sterimol/B1: 3.46325  Sterimol/B2: 4.34175  Sterimol/B3: 5.60538
  Sterimol/B4: 6.93134  Sterimol/L: 14.9708 
 
 Surface and Volume Properties
  Accessible surface: 562.635  Positive charged surface: 352.937  Negative charged surface: 197.62  Volume: 340.5
  Hydrophobic surface: 491.094  Hydrophilic surface: 71.541
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.