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IBS-ZINC04811964

 MMsINC code: MMs01895559
Type: Ionized
Formula: C19H28N3O3+
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(O)C[NH+]2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C19H27N3O3/c1-12-18(15-10-14(25-3)4-5-16(15)21(12)2)17(23)11-22-8-6-13(7-9-22)19(20)24/h4-5,10,13,17,23H,6-9,11H2,1-3H3,(H2,20,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -2.1645  SlogP: 0.76362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443525  Sterimol/B1: 2.17148  Sterimol/B2: 3.30441  Sterimol/B3: 3.94101
  Sterimol/B4: 10.0788  Sterimol/L: 16.9668 
 
 Surface and Volume Properties
  Accessible surface: 624.971  Positive charged surface: 478.745  Negative charged surface: 141.04  Volume: 351.125
  Hydrophobic surface: 463.782  Hydrophilic surface: 161.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01895558
IBS-ZINC04811964