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MMsINC code: MMs02845888

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C20H22N2O2/c1-22(2)12-13-24-20(23)19(15-8-4-3-5-9-15)17-14-21-18-11-7-6-10-16(17)18/h3-11,14,19,21H,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5562 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.65833	SlogP: 3.4046	Reactive groups: 0

Topological Properties
Globularity: 0.147557	Sterimol/B1: 3.00566	Sterimol/B2: 4.01615	Sterimol/B3: 5.30642
Sterimol/B4: 6.9338	Sterimol/L: 16.2689

Surface and Volume Properties
Accessible surface: 601.491	Positive charged surface: 416.859	Negative charged surface: 179.596	Volume: 328.25
Hydrophobic surface: 537.444	Hydrophilic surface: 64.047

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

MMs02845889
PUBCHEM-ZINC02005566