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NCID-ZINC01608379

 MMsINC code: MMs02259855
Type: Neutral
Formula: C20H24N2O2
SMILES:   O=C(C(N)CCCCC(N)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H24N2O2/c21-17(19(23)15-9-3-1-4-10-15)13-7-8-14-18(22)20(24)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14,21-22H2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.97884  SlogP: 2.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571646  Sterimol/B1: 2.45222  Sterimol/B2: 3.26266  Sterimol/B3: 4.63709
  Sterimol/B4: 7.27878  Sterimol/L: 18.1537 
 
 Surface and Volume Properties
  Accessible surface: 624.29  Positive charged surface: 380.113  Negative charged surface: 244.177  Volume: 334.5
  Hydrophobic surface: 460.749  Hydrophilic surface: 163.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02259856
NCID-ZINC01608379