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COMGENEX-ZINC04512659

 MMsINC code: MMs01143736
Type: Neutral
Formula: C20H29N3O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C20H29N3O3/c1-15-7-8-18-17(12-15)23(20(25)14-26-18)13-19(24)21-9-5-11-22-10-4-3-6-16(22)2/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3,(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.50771  SlogP: 2.10112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522223  Sterimol/B1: 2.10806  Sterimol/B2: 2.49522  Sterimol/B3: 4.85051
  Sterimol/B4: 8.61839  Sterimol/L: 18.5239 
 
 Surface and Volume Properties
  Accessible surface: 661.348  Positive charged surface: 484.778  Negative charged surface: 176.57  Volume: 360.375
  Hydrophobic surface: 547.999  Hydrophilic surface: 113.349
 
 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


MMs01143737
COMGENEX-ZINC04512659