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ASINEX-ZINC00931865

 MMsINC code: MMs00224962
Type: Neutral
Formula: C27H28N4OS
SMILES:   S=C(N(Cc1cc2c(nc1O)c(C)c(cc2)C)Cc1cccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C27H28N4OS/c1-18-11-12-23-14-24(26(32)30-25(23)19(18)2)17-31(16-21-8-7-13-28-15-21)27(33)29-20(3)22-9-5-4-6-10-22/h4-15,20H,16-17H2,1-3H3,(H,29,33)(H,30,32)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.614 g/mol  logS: -6.49693  SlogP: 6.21844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102314  Sterimol/B1: 3.0031  Sterimol/B2: 4.92871  Sterimol/B3: 5.99408
  Sterimol/B4: 9.18045  Sterimol/L: 15.9511 
 
 Surface and Volume Properties
  Accessible surface: 751.388  Positive charged surface: 443.729  Negative charged surface: 302.245  Volume: 448.625
  Hydrophobic surface: 592.853  Hydrophilic surface: 158.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.