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PUBCHEM-ZINC02910270

 MMsINC code: MMs02957886
Type: Neutral
Formula: C23H27N3O2
SMILES:   O1c2c(C3N(NC(=C3)c3cccnc3)C13CCC(CC3)C)cccc2OCC
InChI:   InChI=1/C23H27N3O2/c1-3-27-21-8-4-7-18-20-14-19(17-6-5-13-24-15-17)25-26(20)23(28-22(18)21)11-9-16(2)10-12-23/h4-8,13-16,20,25H,3,9-12H2,1-2H3/t16-,20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.56578  SlogP: 4.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104783  Sterimol/B1: 2.4636  Sterimol/B2: 5.12163  Sterimol/B3: 5.3903
  Sterimol/B4: 7.81141  Sterimol/L: 17.8217 
 
 Surface and Volume Properties
  Accessible surface: 639.002  Positive charged surface: 455.471  Negative charged surface: 183.531  Volume: 376.375
  Hydrophobic surface: 557.735  Hydrophilic surface: 81.267
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.