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PUBCHEM-ZINC02157312

MMsINC code: MMs02877594

Type: Neutral
Formula: C24H31N3O
SMILES:   Oc1c(cc(cc1\N=C\c1nc2c(n1CC)cccc2)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C24H31N3O/c1-8-27-20-12-10-9-11-18(20)26-21(27)15-25-19-14-16(23(2,3)4)13-17(22(19)28)24(5,6)7/h9-15,28H,8H2,1-7H3/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -7.14612  SlogP: 6.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104864  Sterimol/B1: 2.19856  Sterimol/B2: 5.02095  Sterimol/B3: 6.53489
  Sterimol/B4: 6.8412  Sterimol/L: 17.5406 
 
 Surface and Volume Properties
  Accessible surface: 690.522  Positive charged surface: 453.614  Negative charged surface: 236.908  Volume: 400.625
  Hydrophobic surface: 503.82  Hydrophilic surface: 186.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.