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PUBCHEM-ZINC05834141

 MMsINC code: MMs03407045
Type: Neutral
Formula: C22H31N6O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCN(CC3)Cc3ccccc3)N(C1=2)CCC(C)C)C
InChI:   InChI=1/C22H30N6O2/c1-16(2)9-10-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -4.12245  SlogP: 1.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838085  Sterimol/B1: 3.17229  Sterimol/B2: 3.51509  Sterimol/B3: 4.27534
  Sterimol/B4: 10.6705  Sterimol/L: 17.0252 
 
 Surface and Volume Properties
  Accessible surface: 695.366  Positive charged surface: 518.437  Negative charged surface: 176.929  Volume: 404.625
  Hydrophobic surface: 516.13  Hydrophilic surface: 179.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs03407046
PUBCHEM-ZINC05834141