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MMsINC code: MMs00313723

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNCc1cccnc1

InChI:

InChI=1/C21H22N2O2/c1-24-20-11-5-10-19(15-23-14-18-9-6-12-22-13-18)21(20)25-16-17-7-3-2-4-8-17/h2-13,23H,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2676 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.5038	SlogP: 4.7582	Reactive groups: 0

Topological Properties
Globularity: 0.161847	Sterimol/B1: 2.4468	Sterimol/B2: 4.84021	Sterimol/B3: 5.56818
Sterimol/B4: 8.93047	Sterimol/L: 14.769

Surface and Volume Properties
Accessible surface: 620.003	Positive charged surface: 422.747	Negative charged surface: 197.256	Volume: 342.5
Hydrophobic surface: 570.336	Hydrophilic surface: 49.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00313724
ASINEX-ZINC04168191