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CHEMDIV-ZINC06942869

 MMsINC code: MMs01066805
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)NCCC(C)C
InChI:   InChI=1/C23H27N3O2/c1-16(2)13-14-24-21(27)15-26-20-12-8-7-11-19(20)22(25-17(3)23(26)28)18-9-5-4-6-10-18/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -5.8566  SlogP: 3.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210802  Sterimol/B1: 2.07459  Sterimol/B2: 2.59362  Sterimol/B3: 8.91015
  Sterimol/B4: 8.92619  Sterimol/L: 15.4641 
 
 Surface and Volume Properties
  Accessible surface: 675.278  Positive charged surface: 444.923  Negative charged surface: 230.354  Volume: 382.625
  Hydrophobic surface: 546.314  Hydrophilic surface: 128.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.