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PUBCHEM-ZINC05866477

 MMsINC code: MMs03423802
Type: Neutral
Formula: C22H30N5O2+
SMILES:   O=C1N(CCCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)C)C)C
InChI:   InChI=1/C22H29N5O2/c1-5-6-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-16(3)14-27(18)21)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.60267  SlogP: 3.86702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574991  Sterimol/B1: 2.84162  Sterimol/B2: 4.73838  Sterimol/B3: 5.53293
  Sterimol/B4: 6.57276  Sterimol/L: 20.1301 
 
 Surface and Volume Properties
  Accessible surface: 703.828  Positive charged surface: 530.174  Negative charged surface: 173.653  Volume: 397.75
  Hydrophobic surface: 570.589  Hydrophilic surface: 133.239
 
 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.