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CHEMDIV-ZINC05043638

 MMsINC code: MMs00982832
Type: Ionized
Formula: C27H38N3O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCCC=2CCCCC=2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H37N3O2/c1-3-21-9-11-24(12-10-21)27-29-25(20(2)32-27)19-30-17-14-23(15-18-30)26(31)28-16-13-22-7-5-4-6-8-22/h7,9-12,23H,3-6,8,13-19H2,1-2H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.62 g/mol  logS: -6.63636  SlogP: 4.28039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431522  Sterimol/B1: 2.5312  Sterimol/B2: 3.64304  Sterimol/B3: 4.35121
  Sterimol/B4: 11.9662  Sterimol/L: 20.4055 
 
 Surface and Volume Properties
  Accessible surface: 830.398  Positive charged surface: 622.232  Negative charged surface: 208.166  Volume: 466.375
  Hydrophobic surface: 723.202  Hydrophilic surface: 107.196
 
 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:


MMs00982831
CHEMDIV-ZINC05043638