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PUBCHEM-ZINC05887241

 MMsINC code: MMs03429623
Type: Neutral
Formula: C21H28N5O2+
SMILES:   O=C1N(CCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1cc(C)c(cc1)C)C)C
InChI:   InChI=1/C21H27N5O2/c1-6-9-24-19(27)17-18(23(5)21(24)28)22-20-25(11-13(2)12-26(17)20)16-8-7-14(3)15(4)10-16/h7-8,10,13H,6,9,11-12H2,1-5H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.04615  SlogP: 3.39524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628348  Sterimol/B1: 3.4998  Sterimol/B2: 4.65405  Sterimol/B3: 5.22012
  Sterimol/B4: 7.01172  Sterimol/L: 18.0562 
 
 Surface and Volume Properties
  Accessible surface: 663.501  Positive charged surface: 491.969  Negative charged surface: 171.532  Volume: 378.625
  Hydrophobic surface: 531.313  Hydrophilic surface: 132.188
 
 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.