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ASINEX-ZINC04982217

MMsINC code: MMs00421540

Type: Neutral
Formula: C22H34N4O3
SMILES:   O1CCN(CC1)CCNC(=O)C1(NC(=O)Nc2c(cccc2C)C)CCCCC1
InChI:   InChI=1/C22H34N4O3/c1-17-7-6-8-18(2)19(17)24-21(28)25-22(9-4-3-5-10-22)20(27)23-11-12-26-13-15-29-16-14-26/h6-8H,3-5,9-16H2,1-2H3,(H,23,27)(H2,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -3.58221  SlogP: 2.57624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153889  Sterimol/B1: 2.28949  Sterimol/B2: 4.23466  Sterimol/B3: 6.32534
  Sterimol/B4: 9.19461  Sterimol/L: 15.837 
 
 Surface and Volume Properties
  Accessible surface: 689.647  Positive charged surface: 521.774  Negative charged surface: 167.873  Volume: 404
  Hydrophobic surface: 621.411  Hydrophilic surface: 68.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00421541
ASINEX-ZINC04982217