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ASINEX-ZINC02689981

 MMsINC code: MMs00276348
Type: Neutral
Formula: C23H30Cl2N2O
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(CCCC)CCCC
InChI:   InChI=1/C23H30Cl2N2O/c1-3-5-11-26(12-6-4-2)15-19(28)16-27-22-9-7-17(24)13-20(22)21-14-18(25)8-10-23(21)27/h7-10,13-14,19,28H,3-6,11-12,15-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.412 g/mol  logS: -6.6678  SlogP: 6.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538726  Sterimol/B1: 2.42038  Sterimol/B2: 3.09416  Sterimol/B3: 3.69214
  Sterimol/B4: 10.2224  Sterimol/L: 17.9042 
 
 Surface and Volume Properties
  Accessible surface: 725.398  Positive charged surface: 404.242  Negative charged surface: 310.082  Volume: 414.375
  Hydrophobic surface: 651.509  Hydrophilic surface: 73.889
 
 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: 1
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Ions/Tautomers related molecules


MMs00276349
ASINEX-ZINC02689981