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ENAMINE-ZINC04936250

 MMsINC code: MMs01567145
Type: Tautomer
Formula: C23H32N5O3+
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)N(c2[nH+]cn(c12)CCCC)Cc1ccccc1
InChI:   InChI=1/C23H31N5O3/c1-4-6-13-26-16-24-21-20(26)22(30)28(15-19(29)25-17(3)10-5-2)23(31)27(21)14-18-11-8-7-9-12-18/h7-9,11-12,16-17H,4-6,10,13-15H2,1-3H3,(H,25,29)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.70595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -5.02002  SlogP: 3.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701925  Sterimol/B1: 2.49243  Sterimol/B2: 3.05517  Sterimol/B3: 4.71143
  Sterimol/B4: 13.6139  Sterimol/L: 16.5247 
 
 Surface and Volume Properties
  Accessible surface: 765.326  Positive charged surface: 557.111  Negative charged surface: 208.215  Volume: 429.75
  Hydrophobic surface: 568.117  Hydrophilic surface: 197.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs01567144
ENAMINE-ZINC04936250