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MMsINC code: MMs03064025

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1C)C1NCCc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C20H22N2O2/c1-12-10-13(4-7-18(12)24-3)19-20-15(8-9-21-19)16-11-14(23-2)5-6-17(16)22-20/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8403 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.7812	SlogP: 3.82409	Reactive groups: 0

Topological Properties
Globularity: 0.123015	Sterimol/B1: 2.34129	Sterimol/B2: 2.93119	Sterimol/B3: 6.15099
Sterimol/B4: 7.47409	Sterimol/L: 16.8803

Surface and Volume Properties
Accessible surface: 587.754	Positive charged surface: 439.38	Negative charged surface: 142.887	Volume: 321.5
Hydrophobic surface: 543.625	Hydrophilic surface: 44.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03064026
PUBCHEM-ZINC03736579