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CHEMDIV-ZINC06944944

 MMsINC code: MMs01067347
Type: Neutral
Formula: C23H30N6O2
SMILES:   O(C)c1ccc(-n2nc3c(c2C)c(nnc3N2CCC(CC2)C(=O)NCCC)C)cc1
InChI:   InChI=1/C23H30N6O2/c1-5-12-24-23(30)17-10-13-28(14-11-17)22-21-20(15(2)25-26-22)16(3)29(27-21)18-6-8-19(31-4)9-7-18/h6-9,17H,5,10-14H2,1-4H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.04639  SlogP: 3.18354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376349  Sterimol/B1: 2.86241  Sterimol/B2: 4.12141  Sterimol/B3: 5.24866
  Sterimol/B4: 9.78288  Sterimol/L: 18.3664 
 
 Surface and Volume Properties
  Accessible surface: 747.761  Positive charged surface: 528.761  Negative charged surface: 213.863  Volume: 416.375
  Hydrophobic surface: 610.363  Hydrophilic surface: 137.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.