MMsINC Database Search


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MMsINC code: MMs00614057

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1c(cccc1C)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O2/c1-4-14-7-5-6-12(2)17(14)20-18(22)15-8-10-16(11-9-15)19-13(3)21/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.01 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.40048	SlogP: 3.76809	Reactive groups: 0

Topological Properties
Globularity: 0.0486612	Sterimol/B1: 2.21711	Sterimol/B2: 2.51252	Sterimol/B3: 4.49251
Sterimol/B4: 7.6809	Sterimol/L: 17.3433

Surface and Volume Properties
Accessible surface: 558.223	Positive charged surface: 331.729	Negative charged surface: 226.494	Volume: 298.75
Hydrophobic surface: 468.143	Hydrophilic surface: 90.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.