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COMGENEX-ZINC04717153

 MMsINC code: MMs01154785
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C(NCC(C)C)CC
InChI:   InChI=1/C20H29N3O3/c1-5-16(21-13-14(2)3)19-22-17-10-7-6-9-15(17)20(25)23(19)12-8-11-18(24)26-4/h6-7,9-10,14,16,21H,5,8,11-13H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.60399  SlogP: 3.1498  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338403  Sterimol/B1: 2.55677  Sterimol/B2: 4.89482  Sterimol/B3: 7.79683
  Sterimol/B4: 8.28561  Sterimol/L: 16.5531 
 
 Surface and Volume Properties
  Accessible surface: 657.974  Positive charged surface: 458.206  Negative charged surface: 199.768  Volume: 367.625
  Hydrophobic surface: 519  Hydrophilic surface: 138.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01154786
COMGENEX-ZINC04717153