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MMsINC code: MMs01746329

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)Cc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1427 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.65959	SlogP: 3.68608	Reactive groups: 0

Topological Properties
Globularity: 0.0593589	Sterimol/B1: 2.13693	Sterimol/B2: 3.56726	Sterimol/B3: 4.14045
Sterimol/B4: 7.5181	Sterimol/L: 17.4965

Surface and Volume Properties
Accessible surface: 616.624	Positive charged surface: 397.468	Negative charged surface: 214.67	Volume: 320.75
Hydrophobic surface: 527.059	Hydrophilic surface: 89.565

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