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CHEMDIV-ZINC06791122

 MMsINC code: MMs01023793
Type: Neutral
Formula: C23H25N5O
SMILES:   O1c2c(N(c3cc(nnc13)N1CCN(CC1)c1cccc(C)c1C)C)cccc2
InChI:   InChI=1/C23H25N5O/c1-16-7-6-9-18(17(16)2)27-11-13-28(14-12-27)22-15-20-23(25-24-22)29-21-10-5-4-8-19(21)26(20)3/h4-10,15H,11-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.47469  SlogP: 4.29364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441895  Sterimol/B1: 2.71277  Sterimol/B2: 3.78788  Sterimol/B3: 4.67426
  Sterimol/B4: 5.03547  Sterimol/L: 20.7953 
 
 Surface and Volume Properties
  Accessible surface: 656.249  Positive charged surface: 438.067  Negative charged surface: 218.182  Volume: 379.25
  Hydrophobic surface: 580.229  Hydrophilic surface: 76.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.