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CHEMBRIDGE-ZINC04809760

 MMsINC code: MMs00788311
Type: Neutral
Formula: C26H29N3O2
SMILES:   Oc1cc(C)c(cc1-c1n[nH]c2c1C(N(CC=C)C2=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C26H29N3O2/c1-7-12-29-24(17-8-10-18(11-9-17)26(4,5)6)21-22(27-28-23(21)25(29)31)19-13-15(2)16(3)14-20(19)30/h7-11,13-14,24,30H,1,12H2,2-6H3,(H,27,28)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=125.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -7.40116  SlogP: 5.52334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331862  Sterimol/B1: 2.54442  Sterimol/B2: 5.80702  Sterimol/B3: 7.33981
  Sterimol/B4: 7.49949  Sterimol/L: 13.6037 
 
 Surface and Volume Properties
  Accessible surface: 702.786  Positive charged surface: 438.952  Negative charged surface: 263.834  Volume: 421.75
  Hydrophobic surface: 456.18  Hydrophilic surface: 246.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.