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CHEMBRIDGE-ZINC01899958

 MMsINC code: MMs00699670
Type: Ionized
Formula: C24H36NO3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]CCC(C(C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.556 g/mol  logS: -5.48335  SlogP: 4.6507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653037  Sterimol/B1: 3.15489  Sterimol/B2: 3.82  Sterimol/B3: 4.35642
  Sterimol/B4: 10.1892  Sterimol/L: 20.7328 
 
 Surface and Volume Properties
  Accessible surface: 760.453  Positive charged surface: 597.693  Negative charged surface: 162.76  Volume: 423.25
  Hydrophobic surface: 640.133  Hydrophilic surface: 120.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00699669
CHEMBRIDGE-ZINC01899958