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IFLAB-ZINC02685813

 MMsINC code: MMs01993286
Type: Ionized
Formula: C22H32NO3+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C22H31NO3/c1-16(17-9-7-6-8-10-17)23-14-18(24)15-26-21-12-11-19(25-5)13-20(21)22(2,3)4/h6-13,16,18,23-24H,14-15H2,1-5H3/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.502 g/mol  logS: -4.82689  SlogP: 3.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472656  Sterimol/B1: 2.31944  Sterimol/B2: 2.77666  Sterimol/B3: 5.16649
  Sterimol/B4: 7.5686  Sterimol/L: 20.2577 
 
 Surface and Volume Properties
  Accessible surface: 681.081  Positive charged surface: 480.866  Negative charged surface: 200.214  Volume: 387.125
  Hydrophobic surface: 566.877  Hydrophilic surface: 114.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01993285
IFLAB-ZINC02685813