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CHEMDIV-ZINC06732835

 MMsINC code: MMs01004350
Type: Ionized
Formula: C21H31N2O4+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H30N2O4/c1-4-26-21(25)20-14(2)23(3)19-10-9-17(11-18(19)20)27-13-16(24)12-22-15-7-5-6-8-15/h9-11,15-16,22,24H,4-8,12-13H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -3.13743  SlogP: 2.26832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223422  Sterimol/B1: 2.31306  Sterimol/B2: 2.50976  Sterimol/B3: 4.39129
  Sterimol/B4: 9.42401  Sterimol/L: 20.2087 
 
 Surface and Volume Properties
  Accessible surface: 698.481  Positive charged surface: 533.773  Negative charged surface: 159.205  Volume: 381.875
  Hydrophobic surface: 588.84  Hydrophilic surface: 109.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01004349
CHEMDIV-ZINC06732835