MMsINC Database Search


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MMsINC code: MMs01500667

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2cc(ccc2C)C)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14-8-9-15(2)17(12-14)13-22-19(23)18(21-20(22)24)11-10-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7108 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.78137	SlogP: 3.62301	Reactive groups: 0

Topological Properties
Globularity: 0.046635	Sterimol/B1: 2.21308	Sterimol/B2: 3.45948	Sterimol/B3: 3.74826
Sterimol/B4: 7.54566	Sterimol/L: 17.7073

Surface and Volume Properties
Accessible surface: 588.455	Positive charged surface: 358.223	Negative charged surface: 230.231	Volume: 324.25
Hydrophobic surface: 500.911	Hydrophilic surface: 87.544

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.