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CHEMDIV-ZINC06752862

 MMsINC code: MMs01016051
Type: Neutral
Formula: C24H27N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCOC(C)C)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O3/c1-15(2)30-14-6-13-27-23(17-11-9-16(3)10-12-17)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=106.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.41026  SlogP: 4.54652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141314  Sterimol/B1: 2.17884  Sterimol/B2: 3.96377  Sterimol/B3: 5.42195
  Sterimol/B4: 10.1039  Sterimol/L: 18.3063 
 
 Surface and Volume Properties
  Accessible surface: 707.821  Positive charged surface: 461.368  Negative charged surface: 246.453  Volume: 399.75
  Hydrophobic surface: 519.702  Hydrophilic surface: 188.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.