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IFLAB-ZINC02966316

 MMsINC code: MMs02004042
Type: Neutral
Formula: C23H27N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccc(cc1)CC)CCCC2
InChI:   InChI=1/C23H27N2O3/c1-2-17-6-9-19(10-7-17)24-16-23(26,25-12-4-3-5-22(24)25)18-8-11-20-21(15-18)28-14-13-27-20/h6-11,15,26H,2-5,12-14,16H2,1H3/q+1/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=109.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.88857  SlogP: 3.71897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126875  Sterimol/B1: 2.164  Sterimol/B2: 3.94897  Sterimol/B3: 4.65863
  Sterimol/B4: 9.65486  Sterimol/L: 16.7419 
 
 Surface and Volume Properties
  Accessible surface: 643.26  Positive charged surface: 477.283  Negative charged surface: 165.976  Volume: 374.625
  Hydrophobic surface: 555.22  Hydrophilic surface: 88.04
 
 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.