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COMGENEX-ZINC04382901

 MMsINC code: MMs01136074
Type: Neutral
Formula: C24H32N3O3+
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NC(C(C)C)C)c1n2c([nH+]c1)C=C(C=C2)
C
InChI:   InChI=1/C24H31N3O3/c1-15(2)17(4)26-24(28)13-21(18-10-19(29-5)12-20(11-18)30-6)22-14-25-23-9-16(3)7-8-27(22)23/h7-12,14-15,17,21H,13H2,1-6H3,(H,26,28)/p+1/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -3.96535  SlogP: 3.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182317  Sterimol/B1: 3.55439  Sterimol/B2: 5.12626  Sterimol/B3: 6.00615
  Sterimol/B4: 6.5995  Sterimol/L: 18.0987 
 
 Surface and Volume Properties
  Accessible surface: 706.2  Positive charged surface: 543.74  Negative charged surface: 162.46  Volume: 427.125
  Hydrophobic surface: 540.441  Hydrophilic surface: 165.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01136075
COMGENEX-ZINC04382901