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CHEMDIV-ZINC06796356

 MMsINC code: MMs01025352
Type: Neutral
Formula: C24H30N4O3
SMILES:   O1c2cccnc2N(CC(=O)NCCCN2CCCCCC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H30N4O3/c29-21(25-14-9-17-27-15-6-1-2-7-16-27)18-28-23-20(12-8-13-26-23)31-22(24(28)30)19-10-4-3-5-11-19/h3-5,8,10-13,22H,1-2,6-7,9,14-18H2,(H,25,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -3.72937  SlogP: 3.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424378  Sterimol/B1: 2.71105  Sterimol/B2: 3.32027  Sterimol/B3: 5.04988
  Sterimol/B4: 7.91399  Sterimol/L: 21.2371 
 
 Surface and Volume Properties
  Accessible surface: 731.271  Positive charged surface: 526.884  Negative charged surface: 204.387  Volume: 412.875
  Hydrophobic surface: 633.867  Hydrophilic surface: 97.404
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01025353
CHEMDIV-ZINC06796356