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MMsINC code: MMs02655514

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NC(C)C)CC(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-14(2)22-20(23)12-17(15-8-4-3-5-9-15)18-13-21-19-11-7-6-10-16(18)19/h3-11,13-14,17,21H,12H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2433 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.06118	SlogP: 4.2145	Reactive groups: 0

Topological Properties
Globularity: 0.162774	Sterimol/B1: 2.38825	Sterimol/B2: 3.40844	Sterimol/B3: 4.96877
Sterimol/B4: 8.9432	Sterimol/L: 15.7935

Surface and Volume Properties
Accessible surface: 583.53	Positive charged surface: 363.793	Negative charged surface: 215.378	Volume: 320.25
Hydrophobic surface: 472.85	Hydrophilic surface: 110.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.