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ASINEX-ZINC00921436

 MMsINC code: MMs00221354
Type: Neutral
Formula: C29H34N4O3
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(C)C)C(=O)NC1CCCC
C1
InChI:   InChI=1/C29H34N4O3/c1-20(2)21-9-13-24(14-10-21)33(29(35)26-19-30-17-18-31-26)27(22-11-15-25(36-3)16-12-22)28(34)32-23-7-5-4-6-8-23/h9-20,23,27H,4-8H2,1-3H3,(H,32,34)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.616 g/mol  logS: -5.85187  SlogP: 5.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164657  Sterimol/B1: 3.10323  Sterimol/B2: 5.81445  Sterimol/B3: 6.93291
  Sterimol/B4: 7.95599  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 756.009  Positive charged surface: 569.017  Negative charged surface: 186.991  Volume: 483.875
  Hydrophobic surface: 643.763  Hydrophilic surface: 112.246
 
 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.