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CHEMDIV-ZINC04793722

 MMsINC code: MMs00956993
Type: Ionized
Formula: C31H33N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+]1CCc2c(C1)cccc2)c1c2c(n(c
1)C)cccc2
InChI:   InChI=1/C31H32N4O2/c1-33-20-26(23-11-7-8-14-27(23)33)29-28(24-12-5-6-13-25(24)31(37)34(29)2)30(36)32-16-18-35-17-15-21-9-3-4-10-22(21)19-35/h3-14,20,28-29H,15-19H2,1-2H3,(H,32,36)/p+1/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.631 g/mol  logS: -5.4331  SlogP: 3.56727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191767  Sterimol/B1: 2.07763  Sterimol/B2: 4.82528  Sterimol/B3: 5.43266
  Sterimol/B4: 12.267  Sterimol/L: 18.4601 
 
 Surface and Volume Properties
  Accessible surface: 799.703  Positive charged surface: 551.768  Negative charged surface: 246.167  Volume: 501
  Hydrophobic surface: 727.579  Hydrophilic surface: 72.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00956992
CHEMDIV-ZINC04793722