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CHEMDIV-ZINC06733130

 MMsINC code: MMs01004653
Type: Neutral
Formula: C22H29N5O3
SMILES:   O=C1N(CCCC)C(=O)Nc2nc3cc(NC(=O)CCCCCC)c(cc3nc12)C
InChI:   InChI=1/C22H29N5O3/c1-4-6-8-9-10-18(28)23-15-13-17-16(12-14(15)3)24-19-20(25-17)26-22(30)27(21(19)29)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,23,28)(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -5.27206  SlogP: 4.63492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218349  Sterimol/B1: 2.17997  Sterimol/B2: 3.59229  Sterimol/B3: 3.69959
  Sterimol/B4: 9.50679  Sterimol/L: 24.3063 
 
 Surface and Volume Properties
  Accessible surface: 747.679  Positive charged surface: 529.597  Negative charged surface: 218.083  Volume: 402
  Hydrophobic surface: 509.587  Hydrophilic surface: 238.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.