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ENAMINE-ZINC03292602

 MMsINC code: MMs01354043
Type: Neutral
Formula: C21H31N2O3+
SMILES:   o1c2c(cc(OCC)cc2)c(C)c1C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C21H30N2O3/c1-7-25-15-8-9-17-16(10-15)13(2)18(26-17)19(24)22-14-11-20(3,4)23-21(5,6)12-14/h8-10,14,23H,7,11-12H2,1-6H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.49 g/mol  logS: -5.27109  SlogP: 3.15272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543194  Sterimol/B1: 4.29694  Sterimol/B2: 4.48787  Sterimol/B3: 4.5018
  Sterimol/B4: 5.53184  Sterimol/L: 19.234 
 
 Surface and Volume Properties
  Accessible surface: 670.246  Positive charged surface: 476.87  Negative charged surface: 187.835  Volume: 375.625
  Hydrophobic surface: 526.458  Hydrophilic surface: 143.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01354044
ENAMINE-ZINC03292602