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CHEMDIV-ZINC05043348

 MMsINC code: MMs00982759
Type: Ionized
Formula: C26H32N3O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCc2ccc(cc2)C)c1C)-c1ccccc1C
InChI:   InChI=1/C26H31N3O2/c1-18-8-10-21(11-9-18)16-27-25(30)22-12-14-29(15-13-22)17-24-20(3)31-26(28-24)23-7-5-4-6-19(23)2/h4-11,22H,12-17H2,1-3H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.39561  SlogP: 3.91096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111468  Sterimol/B1: 2.81343  Sterimol/B2: 4.22996  Sterimol/B3: 7.09269
  Sterimol/B4: 7.17791  Sterimol/L: 19.438 
 
 Surface and Volume Properties
  Accessible surface: 783.798  Positive charged surface: 536.939  Negative charged surface: 246.86  Volume: 438.125
  Hydrophobic surface: 712.974  Hydrophilic surface: 70.824
 
 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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Parent related molecule:


MMs00982758
CHEMDIV-ZINC05043348