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IFLAB-ZINC02974517

 MMsINC code: MMs02004217
Type: Neutral
Formula: C24H29N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1cccc(C)c1C)CCCCC2
InChI:   InChI=1/C24H29N2O3/c1-17-7-6-8-20(18(17)2)25-16-24(27,26-12-5-3-4-9-23(25)26)19-10-11-21-22(15-19)29-14-13-28-21/h6-8,10-11,15,27H,3-5,9,12-14,16H2,1-2H3/q+1/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=154.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.73559  SlogP: 4.16354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126987  Sterimol/B1: 2.62064  Sterimol/B2: 3.45282  Sterimol/B3: 5.30949
  Sterimol/B4: 8.19038  Sterimol/L: 17.4008 
 
 Surface and Volume Properties
  Accessible surface: 638.201  Positive charged surface: 454.375  Negative charged surface: 183.826  Volume: 389.75
  Hydrophobic surface: 575.352  Hydrophilic surface: 62.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.