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ENAMINE-ZINC03354518

 MMsINC code: MMs01391771
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CCn1c2c(nc1C(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)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.23342  SlogP: 4.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140451  Sterimol/B1: 2.55606  Sterimol/B2: 6.4342  Sterimol/B3: 6.8292
  Sterimol/B4: 6.90812  Sterimol/L: 16.7329 
 
 Surface and Volume Properties
  Accessible surface: 693.892  Positive charged surface: 438.634  Negative charged surface: 255.259  Volume: 367.625
  Hydrophobic surface: 575.846  Hydrophilic surface: 118.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01391772
ENAMINE-ZINC03354518