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COMGENEX-ZINC06871907

 MMsINC code: MMs01218939
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](CC)C2C(NC(=O)c1cc(OC)ccc1)C
InChI:   InChI=1/C23H30N2O4/c1-6-25-11-10-16-13-20(28-4)21(29-5)14-19(16)22(25)15(2)24-23(26)17-8-7-9-18(12-17)27-3/h7-9,12-15,22H,6,10-11H2,1-5H3,(H,24,26)/p+1/t15-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -4.16184  SlogP: 2.12837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760923  Sterimol/B1: 2.39907  Sterimol/B2: 2.48281  Sterimol/B3: 5.93257
  Sterimol/B4: 7.69283  Sterimol/L: 19.7954 
 
 Surface and Volume Properties
  Accessible surface: 688.496  Positive charged surface: 543.458  Negative charged surface: 145.038  Volume: 407.25
  Hydrophobic surface: 604.046  Hydrophilic surface: 84.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01218938
COMGENEX-ZINC06871907