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CHEMDIV-ZINC04073693

 MMsINC code: MMs00924851
Type: Ionized
Formula: C18H28N3O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc2c([nH]cc2CCNC(=O)C)cc1
InChI:   InChI=1/C18H27N3O3/c1-12(2)20-10-15(23)11-24-16-4-5-18-17(8-16)14(9-21-18)6-7-19-13(3)22/h4-5,8-9,12,15,20-21,23H,6-7,10-11H2,1-3H3,(H,19,22)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -2.13455  SlogP: 0.55797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255539  Sterimol/B1: 2.73443  Sterimol/B2: 3.72232  Sterimol/B3: 4.65764
  Sterimol/B4: 8.21793  Sterimol/L: 17.941 
 
 Surface and Volume Properties
  Accessible surface: 662.153  Positive charged surface: 482.061  Negative charged surface: 176.33  Volume: 345
  Hydrophobic surface: 468.66  Hydrophilic surface: 193.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00924850
CHEMDIV-ZINC04073693