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COMGENEX-ZINC06689221

 MMsINC code: MMs01184321
Type: Neutral
Formula: C23H33N4O3+
SMILES:   O(CC)C(=O)N1CCC(N(Cc2[nH+]ccn2C)C(=O)C(C)(C)c2ccccc2)CC1
InChI:   InChI=1/C23H32N4O3/c1-5-30-22(29)26-14-11-19(12-15-26)27(17-20-24-13-16-25(20)4)21(28)23(2,3)18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14-15,17H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=63.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -2.98658  SlogP: 3.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218971  Sterimol/B1: 3.83363  Sterimol/B2: 4.93339  Sterimol/B3: 5.66053
  Sterimol/B4: 7.07496  Sterimol/L: 17.0471 
 
 Surface and Volume Properties
  Accessible surface: 697.054  Positive charged surface: 540.638  Negative charged surface: 156.416  Volume: 425.625
  Hydrophobic surface: 525.293  Hydrophilic surface: 171.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01184322
COMGENEX-ZINC06689221