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CHEMDIV-ZINC06724917

 MMsINC code: MMs01001969
Type: Neutral
Formula: C22H32N6O
SMILES:   O=C(NC1CCCCC1)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H32N6O/c29-22(25-17-9-3-1-4-10-17)16-8-7-12-27(14-16)20-19-21(24-15-23-20)28-13-6-2-5-11-18(28)26-19/h15-17H,1-14H2,(H,25,29)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=101.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -4.17819  SlogP: 3.48437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259026  Sterimol/B1: 2.30213  Sterimol/B2: 2.45883  Sterimol/B3: 4.37743
  Sterimol/B4: 7.67464  Sterimol/L: 21.2021 
 
 Surface and Volume Properties
  Accessible surface: 688.852  Positive charged surface: 571.469  Negative charged surface: 117.383  Volume: 392.625
  Hydrophobic surface: 583.028  Hydrophilic surface: 105.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.