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CHEMDIV-ZINC00214472

 MMsINC code: MMs00841398
Type: Neutral
Formula: C18H26N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C18H26N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -3.26042  SlogP: 3.3623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573025  Sterimol/B1: 2.12893  Sterimol/B2: 3.40322  Sterimol/B3: 3.80516
  Sterimol/B4: 6.91454  Sterimol/L: 16.6373 
 
 Surface and Volume Properties
  Accessible surface: 584.949  Positive charged surface: 416.717  Negative charged surface: 168.232  Volume: 322.875
  Hydrophobic surface: 424.886  Hydrophilic surface: 160.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00841399
CHEMDIV-ZINC00214472