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COMGENEX-ZINC06688068

 MMsINC code: MMs01182807
Type: Neutral
Formula: C23H28N5O3+
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)C2N(CCC2)C(=O)C)Cc2[nH+]ccn2C)c1C
InChI:   InChI=1/C23H27N5O3/c1-16-19(22(25-31-16)18-8-5-4-6-9-18)14-27(15-21-24-11-13-26(21)3)23(30)20-10-7-12-28(20)17(2)29/h4-6,8-9,11,13,20H,7,10,12,14-15H2,1-3H3/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=69.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.47982  SlogP: 3.23432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171699  Sterimol/B1: 2.46709  Sterimol/B2: 5.3677  Sterimol/B3: 6.15167
  Sterimol/B4: 6.43169  Sterimol/L: 13.7091 
 
 Surface and Volume Properties
  Accessible surface: 620.943  Positive charged surface: 447.804  Negative charged surface: 173.139  Volume: 419.5
  Hydrophobic surface: 479.068  Hydrophilic surface: 141.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01182808
COMGENEX-ZINC06688068