MMsINC Database Search


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MMsINC code: MMs01947140

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(c2c(cc(cc2)CC)C1NC(=O)C)CCc1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-3-15-9-10-18-17(13-15)19(21-14(2)23)20(24)22(18)12-11-16-7-5-4-6-8-16/h4-10,13,19H,3,11-12H2,1-2H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2276 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.60182	SlogP: 3.11094	Reactive groups: 0

Topological Properties
Globularity: 0.0431523	Sterimol/B1: 2.27515	Sterimol/B2: 2.40102	Sterimol/B3: 3.95671
Sterimol/B4: 9.62748	Sterimol/L: 16.2355

Surface and Volume Properties
Accessible surface: 613.491	Positive charged surface: 371.931	Negative charged surface: 241.56	Volume: 328.875
Hydrophobic surface: 512.566	Hydrophilic surface: 100.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.