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ASINEX-ZINC00921831

 MMsINC code: MMs00221576
Type: Neutral
Formula: C30H35N5O3
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)c1ccc(NC(=O)C)cc1)c1n
ccnc1
InChI:   InChI=1/C30H35N5O3/c1-20(2)22-9-11-23(12-10-22)28(29(37)34-24-7-5-4-6-8-24)35(30(38)27-19-31-17-18-32-27)26-15-13-25(14-16-26)33-21(3)36/h9-20,24,28H,4-8H2,1-3H3,(H,33,36)(H,34,37)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.642 g/mol  logS: -6.01094  SlogP: 5.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.693025  Sterimol/B1: 2.46861  Sterimol/B2: 3.08214  Sterimol/B3: 10.5327
  Sterimol/B4: 11.591  Sterimol/L: 16.4116 
 
 Surface and Volume Properties
  Accessible surface: 828.076  Positive charged surface: 596.06  Negative charged surface: 232.016  Volume: 499.375
  Hydrophobic surface: 671.505  Hydrophilic surface: 156.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.