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PUBCHEM-ZINC04720206

 MMsINC code: MMs03162971
Type: Neutral
Formula: C24H29N3O2
SMILES:   O1C(CN(CC1C)C(=O)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C)C
InChI:   InChI=1/C24H29N3O2/c1-16-9-10-27-22(13-25-23(27)11-16)21(20-8-6-5-7-17(20)2)12-24(28)26-14-18(3)29-19(4)15-26/h5-11,13,18-19,21H,12,14-15H2,1-4H3/t18-,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=109.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.14485  SlogP: 4.23692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159793  Sterimol/B1: 3.22051  Sterimol/B2: 3.3549  Sterimol/B3: 5.26898
  Sterimol/B4: 9.31632  Sterimol/L: 17.7485 
 
 Surface and Volume Properties
  Accessible surface: 684.758  Positive charged surface: 459.208  Negative charged surface: 225.55  Volume: 397
  Hydrophobic surface: 600.974  Hydrophilic surface: 83.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.