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NCID-ZINC05784916

 MMsINC code: MMs02497620
Type: Neutral
Formula: C22H34N4O3
SMILES:   O=C(NCc1ccccc1)C(NC(=O)C)CCCCN(CCC)C(=O)NCC=C
InChI:   InChI=1/C22H34N4O3/c1-4-14-23-22(29)26(15-5-2)16-10-9-13-20(25-18(3)27)21(28)24-17-19-11-7-6-8-12-19/h4,6-8,11-12,20H,1,5,9-10,13-17H2,2-3H3,(H,23,29)(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -3.24926  SlogP: 2.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791271  Sterimol/B1: 2.33838  Sterimol/B2: 2.52493  Sterimol/B3: 6.21612
  Sterimol/B4: 10.9573  Sterimol/L: 20.7538 
 
 Surface and Volume Properties
  Accessible surface: 796.467  Positive charged surface: 538.062  Negative charged surface: 258.405  Volume: 419.75
  Hydrophobic surface: 609.625  Hydrophilic surface: 186.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.