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COMGENEX-ZINC06689225

 MMsINC code: MMs01184326
Type: Neutral
Formula: C23H31N4O3+
SMILES:   O(CC)C(=O)N1CCC(N(C(=O)C2(CC2)c2ccccc2)Cc2[nH+]ccn2C)CC1
InChI:   InChI=1/C23H30N4O3/c1-3-30-22(29)26-14-9-19(10-15-26)27(17-20-24-13-16-25(20)2)21(28)23(11-12-23)18-7-5-4-6-8-18/h4-8,13,16,19H,3,9-12,14-15,17H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=46.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -2.88454  SlogP: 3.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15676  Sterimol/B1: 3.94736  Sterimol/B2: 4.85787  Sterimol/B3: 6.13285
  Sterimol/B4: 8.16473  Sterimol/L: 16.2148 
 
 Surface and Volume Properties
  Accessible surface: 696.445  Positive charged surface: 543.664  Negative charged surface: 152.781  Volume: 419.25
  Hydrophobic surface: 514.645  Hydrophilic surface: 181.8
 
 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


MMs01184327
COMGENEX-ZINC06689225