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PUBCHEM-ZINC05866452

 MMsINC code: MMs03423794
Type: Neutral
Formula: C23H32N5O2+
SMILES:   O=C1N(CCCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C23H31N5O2/c1-5-7-8-13-26-21(29)19-20(25(4)23(26)30)24-22-27(14-16(3)15-28(19)22)18-11-9-17(6-2)10-12-18/h9-12,16H,5-8,13-15H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.11789  SlogP: 4.12097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419411  Sterimol/B1: 2.90686  Sterimol/B2: 4.2917  Sterimol/B3: 5.10179
  Sterimol/B4: 7.26023  Sterimol/L: 20.6413 
 
 Surface and Volume Properties
  Accessible surface: 729.884  Positive charged surface: 555.078  Negative charged surface: 174.807  Volume: 416.5
  Hydrophobic surface: 574.798  Hydrophilic surface: 155.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.