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CHEMDIV-ZINC03044985

 MMsINC code: MMs00907458
Type: Ionized
Formula: C26H32N3O2+
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCCCCC1
InChI:   InChI=1/C26H31N3O2/c1-2-31-21-13-11-20(12-14-21)25-19-23(22-9-5-6-10-24(22)28-25)26(30)27-15-18-29-16-7-3-4-8-17-29/h5-6,9-14,19H,2-4,7-8,15-18H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -5.72174  SlogP: 3.4892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229102  Sterimol/B1: 2.51409  Sterimol/B2: 3.24571  Sterimol/B3: 3.49624
  Sterimol/B4: 12.0794  Sterimol/L: 21.2875 
 
 Surface and Volume Properties
  Accessible surface: 766.553  Positive charged surface: 539.165  Negative charged surface: 217.814  Volume: 434.625
  Hydrophobic surface: 661.213  Hydrophilic surface: 105.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00907457
CHEMDIV-ZINC03044985