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IFLAB-ZINC02974524

 MMsINC code: MMs02004222
Type: Neutral
Formula: C24H29N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCCC2
InChI:   InChI=1/C24H29N2O3/c1-17-7-8-18(2)20(14-17)25-16-24(27,26-11-5-3-4-6-23(25)26)19-9-10-21-22(15-19)29-13-12-28-21/h7-10,14-15,27H,3-6,11-13,16H2,1-2H3/q+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=147.602 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: 0.164851  Sterimol/B1: 2.35315  Sterimol/B2: 3.33786  Sterimol/B3: 6.04397
  Sterimol/B4: 8.09433  Sterimol/L: 17.0194 
 
 Surface and Volume Properties
  Accessible surface: 635.313  Positive charged surface: 458.42  Negative charged surface: 176.893  Volume: 388.125
  Hydrophobic surface: 568.706  Hydrophilic surface: 66.607
 
 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.