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CHEMDIV-ZINC06724930

 MMsINC code: MMs01001991
Type: Neutral
Formula: C24H36N6O
SMILES:   O=C(NC1CCCC(C)C1C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H36N6O/c1-16-8-6-10-19(17(16)2)27-24(31)18-9-7-12-29(14-18)22-21-23(26-15-25-22)30-13-5-3-4-11-20(30)28-21/h15-19H,3-14H2,1-2H3,(H,27,31)/t16-,17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=124.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.593 g/mol  logS: -4.89518  SlogP: 3.97637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260923  Sterimol/B1: 2.46355  Sterimol/B2: 3.4883  Sterimol/B3: 4.25004
  Sterimol/B4: 6.5612  Sterimol/L: 21.7856 
 
 Surface and Volume Properties
  Accessible surface: 718.102  Positive charged surface: 579.449  Negative charged surface: 138.653  Volume: 425.75
  Hydrophobic surface: 580.994  Hydrophilic surface: 137.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.