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CHEMDIV-ZINC06752927

 MMsINC code: MMs01016105
Type: Neutral
Formula: C24H27N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H27N3O2/c1-5-14-27-22(15-10-12-16(13-11-15)24(2,3)4)19-20(25-26-21(19)23(27)29)17-8-6-7-9-18(17)28/h6-13,22,28H,5,14H2,1-4H3,(H,25,26)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=137.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.48607  SlogP: 5.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174173  Sterimol/B1: 2.97655  Sterimol/B2: 3.08396  Sterimol/B3: 4.79667
  Sterimol/B4: 9.83304  Sterimol/L: 13.5604 
 
 Surface and Volume Properties
  Accessible surface: 642.525  Positive charged surface: 419.505  Negative charged surface: 223.02  Volume: 385.625
  Hydrophobic surface: 424.833  Hydrophilic surface: 217.692
 
 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.