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CHEMDIV-ZINC06767454

 MMsINC code: MMs01017081
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C(N)c1cc(NC(=O)C2CCN(CC2)c2ncccn2)ccc1N1CCC(CC1)C
InChI:   InChI=1/C23H30N6O2/c1-16-5-11-28(12-6-16)20-4-3-18(15-19(20)21(24)30)27-22(31)17-7-13-29(14-8-17)23-25-9-2-10-26-23/h2-4,9-10,15-17H,5-8,11-14H2,1H3,(H2,24,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.57108  SlogP: 2.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274304  Sterimol/B1: 3.06829  Sterimol/B2: 3.27096  Sterimol/B3: 4.14275
  Sterimol/B4: 7.01396  Sterimol/L: 23.1462 
 
 Surface and Volume Properties
  Accessible surface: 720.146  Positive charged surface: 566.725  Negative charged surface: 153.421  Volume: 410.375
  Hydrophobic surface: 533.381  Hydrophilic surface: 186.765
 
 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: no related molecules available.