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CHEMDIV-ZINC06936418

 MMsINC code: MMs01064800
Type: Neutral
Formula: C20H30N6O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C20H30N6O/c1-3-24(4-2)20(27)15-9-8-11-25(13-15)18-17-19(22-14-21-18)26-12-7-5-6-10-16(26)23-17/h14-15H,3-13H2,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -3.25548  SlogP: 2.90387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414969  Sterimol/B1: 2.36584  Sterimol/B2: 3.98584  Sterimol/B3: 4.81525
  Sterimol/B4: 6.41118  Sterimol/L: 18.5253 
 
 Surface and Volume Properties
  Accessible surface: 635.17  Positive charged surface: 517.03  Negative charged surface: 118.14  Volume: 370.25
  Hydrophobic surface: 497.799  Hydrophilic surface: 137.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.