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CHEMDIV-ZINC06733086

 MMsINC code: MMs01004613
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C1C2=C(Nc3[nH]nc(c3C2c2ccccc2)-c2ccc(cc2)CC)CC(C1)(C)C
InChI:   InChI=1/C26H27N3O/c1-4-16-10-12-18(13-11-16)24-23-21(17-8-6-5-7-9-17)22-19(27-25(23)29-28-24)14-26(2,3)15-20(22)30/h5-13,21H,4,14-15H2,1-3H3,(H2,27,28,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=106.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -7.19649  SlogP: 5.83967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165876  Sterimol/B1: 2.55659  Sterimol/B2: 3.24431  Sterimol/B3: 6.52053
  Sterimol/B4: 8.49809  Sterimol/L: 17.4236 
 
 Surface and Volume Properties
  Accessible surface: 653.746  Positive charged surface: 426.255  Negative charged surface: 227.492  Volume: 398.5
  Hydrophobic surface: 491.669  Hydrophilic surface: 162.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.