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PUBCHEM-ZINC06693369

 MMsINC code: MMs03841119
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(n1ccnc1)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChI:   InChI=1/C27H27N3O/c1-21(2)25(26(31)30-19-18-28-20-30)29-27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,25,29H,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=172.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.07181  SlogP: 5.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405533  Sterimol/B1: 2.97184  Sterimol/B2: 5.03883  Sterimol/B3: 5.74693
  Sterimol/B4: 8.39944  Sterimol/L: 15.204 
 
 Surface and Volume Properties
  Accessible surface: 631.972  Positive charged surface: 377.946  Negative charged surface: 254.026  Volume: 413.875
  Hydrophobic surface: 545.83  Hydrophilic surface: 86.142
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.