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COMGENEX-ZINC06711694

 MMsINC code: MMs01191531
Type: Neutral
Formula: C25H31N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H31N3O2/c1-19-7-9-20(10-8-19)22(23-18-27(2)24-6-4-3-5-21(23)24)17-25(29)26-11-12-28-13-15-30-16-14-28/h3-10,18,22H,11-17H2,1-2H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -3.96406  SlogP: 3.81632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102282  Sterimol/B1: 2.56548  Sterimol/B2: 4.7014  Sterimol/B3: 5.06057
  Sterimol/B4: 10.4195  Sterimol/L: 19.3149 
 
 Surface and Volume Properties
  Accessible surface: 742.655  Positive charged surface: 549.13  Negative charged surface: 191.015  Volume: 417.5
  Hydrophobic surface: 689.526  Hydrophilic surface: 53.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01191532
COMGENEX-ZINC06711694