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PUBCHEM-ZINC05892694

 MMsINC code: MMs03432483
Type: Neutral
Formula: C22H30N5O2+
SMILES:   O=C1N(CC(C)C)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C22H29N5O2/c1-6-16-7-9-17(10-8-16)25-12-15(4)13-26-18-19(23-21(25)26)24(5)22(29)27(20(18)28)11-14(2)3/h7-10,14-15H,6,11-13H2,1-5H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.28922  SlogP: 3.58677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496893  Sterimol/B1: 2.98251  Sterimol/B2: 3.38832  Sterimol/B3: 3.81813
  Sterimol/B4: 9.50295  Sterimol/L: 18.4001 
 
 Surface and Volume Properties
  Accessible surface: 689.571  Positive charged surface: 516.128  Negative charged surface: 173.443  Volume: 395.75
  Hydrophobic surface: 527.977  Hydrophilic surface: 161.594
 
 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.