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ENAMINE-ZINC03354518

 MMsINC code: MMs01391772
Type: Tautomer
Formula: C21H26N3O3+
SMILES:   O(CCn1c2c([nH+]c1C(NC(=O)C)C)cccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C21H25N3O3/c1-4-26-17-9-11-18(12-10-17)27-14-13-24-20-8-6-5-7-19(20)23-21(24)15(2)22-16(3)25/h5-12,15H,4,13-14H2,1-3H3,(H,22,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.20903  SlogP: 3.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980995  Sterimol/B1: 3.4601  Sterimol/B2: 5.43792  Sterimol/B3: 6.18329
  Sterimol/B4: 6.53654  Sterimol/L: 17.7929 
 
 Surface and Volume Properties
  Accessible surface: 691.228  Positive charged surface: 460.908  Negative charged surface: 230.32  Volume: 373.125
  Hydrophobic surface: 561.792  Hydrophilic surface: 129.436
 
 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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Parent related molecule:


MMs01391771
ENAMINE-ZINC03354518