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ASINEX-ZINC04240857

 MMsINC code: MMs00321299
Type: Neutral
Formula: C23H34N4O4
SMILES:   O1CCCC1CN(C(=O)CCCC(=O)Nc1ncccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C23H34N4O4/c28-21(26-20-11-4-5-14-24-20)12-6-13-23(30)27(16-19-10-7-15-31-19)17-22(29)25-18-8-2-1-3-9-18/h4-5,11,14,18-19H,1-3,6-10,12-13,15-17H2,(H,25,29)(H,24,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.549 g/mol  logS: -3.01101  SlogP: 2.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042628  Sterimol/B1: 3.2966  Sterimol/B2: 3.41716  Sterimol/B3: 4.22958
  Sterimol/B4: 10.2501  Sterimol/L: 21.6494 
 
 Surface and Volume Properties
  Accessible surface: 772.079  Positive charged surface: 593.214  Negative charged surface: 178.865  Volume: 427.25
  Hydrophobic surface: 646.615  Hydrophilic surface: 125.464
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.