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ASINEX-ZINC02836014

 MMsINC code: MMs00278885
Type: Neutral
Formula: C27H24N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H24N2O/c1-19-18-25(28-21-12-3-2-4-13-21)24-15-7-8-17-26(24)29(19)27(30)23-16-9-11-20-10-5-6-14-22(20)23/h2-17,19,25,28H,18H2,1H3/t19-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.502 g/mol  logS: -7.36894  SlogP: 6.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155522  Sterimol/B1: 2.11544  Sterimol/B2: 4.75488  Sterimol/B3: 4.77935
  Sterimol/B4: 8.74391  Sterimol/L: 17.2473 
 
 Surface and Volume Properties
  Accessible surface: 636.073  Positive charged surface: 364.258  Negative charged surface: 266.528  Volume: 391.875
  Hydrophobic surface: 588.293  Hydrophilic surface: 47.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.