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ASINEX-ZINC00921522

 MMsINC code: MMs00221398
Type: Neutral
Formula: C30H36N4O4
SMILES:   O(C)c1cc(ccc1OC)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(C)C)C(=O)NC1CC
CCC1
InChI:   InChI=1/C30H36N4O4/c1-20(2)21-10-13-24(14-11-21)34(30(36)25-19-31-16-17-32-25)28(29(35)33-23-8-6-5-7-9-23)22-12-15-26(37-3)27(18-22)38-4/h10-20,23,28H,5-9H2,1-4H3,(H,33,35)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.642 g/mol  logS: -5.90225  SlogP: 5.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264357  Sterimol/B1: 3.50406  Sterimol/B2: 6.39732  Sterimol/B3: 7.51764
  Sterimol/B4: 8.67851  Sterimol/L: 17.3767 
 
 Surface and Volume Properties
  Accessible surface: 786.509  Positive charged surface: 619.459  Negative charged surface: 167.05  Volume: 507.125
  Hydrophobic surface: 670.881  Hydrophilic surface: 115.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.