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CHEMDIV-ZINC02232653

 MMsINC code: MMs00872208
Type: Neutral
Formula: C20H29N5O2
SMILES:   O(CCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc23)C1)C
InChI:   InChI=1/C20H29N5O2/c1-27-12-11-24-9-10-25-18-8-7-16(13-17(18)23-19(25)14-24)22-20(26)21-15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12,14H2,1H3,(H2,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -3.20779  SlogP: 3.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360654  Sterimol/B1: 1.969  Sterimol/B2: 2.54259  Sterimol/B3: 4.68925
  Sterimol/B4: 8.69938  Sterimol/L: 19.2562 
 
 Surface and Volume Properties
  Accessible surface: 680.693  Positive charged surface: 552.069  Negative charged surface: 128.624  Volume: 370.5
  Hydrophobic surface: 583.153  Hydrophilic surface: 97.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00872209
CHEMDIV-ZINC02232653