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CHEMDIV-ZINC06858136

 MMsINC code: MMs01047663
Type: Ionized
Formula: C27H37N4O+
SMILES:   O=C(NCCC[NH+]1CCN(CC1)C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C27H36N4O/c1-22-8-10-23(11-9-22)20-31-21-24(25-6-3-4-7-26(25)31)12-13-27(32)28-14-5-15-30-18-16-29(2)17-19-30/h3-4,6-11,21H,5,12-20H2,1-2H3,(H,28,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.62 g/mol  logS: -4.02213  SlogP: 2.53359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269833  Sterimol/B1: 2.43994  Sterimol/B2: 2.52361  Sterimol/B3: 5.18982
  Sterimol/B4: 9.50947  Sterimol/L: 23.7573 
 
 Surface and Volume Properties
  Accessible surface: 822.772  Positive charged surface: 625.603  Negative charged surface: 192.68  Volume: 465.25
  Hydrophobic surface: 731.461  Hydrophilic surface: 91.311
 
 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:


MMs01047662
CHEMDIV-ZINC06858136