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COMGENEX-ZINC00252296

 MMsINC code: MMs01121024
Type: Tautomer
Formula: C18H27N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)C(N)C(CC)C
InChI:   InChI=1/C18H27N3O3/c1-3-13(2)17(19)18(22)21-8-6-20(7-9-21)11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10,13,17H,3,6-9,11-12,19H2,1-2H3/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.36418  SlogP: 1.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090782  Sterimol/B1: 2.3663  Sterimol/B2: 3.07123  Sterimol/B3: 4.80804
  Sterimol/B4: 7.48603  Sterimol/L: 16.6081 
 
 Surface and Volume Properties
  Accessible surface: 581.372  Positive charged surface: 440.354  Negative charged surface: 141.017  Volume: 329.75
  Hydrophobic surface: 407.711  Hydrophilic surface: 173.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs01121023
COMGENEX-ZINC00252296