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ASINEX-ZINC00921478

MMsINC code: MMs00221380

Type: Neutral
Formula: C30H30N4O3
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1c2c(ccc1)cccc2)C(=O)NC1CCC
CC1
InChI:   InChI=1/C30H30N4O3/c1-37-24-16-14-22(15-17-24)28(29(35)33-23-10-3-2-4-11-23)34(30(36)26-20-31-18-19-32-26)27-13-7-9-21-8-5-6-12-25(21)27/h5-9,12-20,23,28H,2-4,10-11H2,1H3,(H,33,35)/t28-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=214.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.595 g/mol  logS: -6.22539  SlogP: 5.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173658  Sterimol/B1: 2.45365  Sterimol/B2: 3.51528  Sterimol/B3: 5.54415
  Sterimol/B4: 11.8789  Sterimol/L: 15.6743 
 
 Surface and Volume Properties
  Accessible surface: 744.247  Positive charged surface: 557.197  Negative charged surface: 186.676  Volume: 479.125
  Hydrophobic surface: 680.107  Hydrophilic surface: 64.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.