MMsINC Database Search


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MMsINC code: MMs00427426

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)CNCc1ncccc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-20-12-17(13-23-14-18-9-5-6-10-24-18)11-19(22)21(20)26-15-16-7-3-2-4-8-16/h2-12,23H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4591 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.39101	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0641556	Sterimol/B1: 2.29919	Sterimol/B2: 3.90372	Sterimol/B3: 4.51341
Sterimol/B4: 8.33927	Sterimol/L: 19.6529

Surface and Volume Properties
Accessible surface: 669.822	Positive charged surface: 429.889	Negative charged surface: 239.933	Volume: 356.875
Hydrophobic surface: 618.777	Hydrophilic surface: 51.045

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00427427
ASINEX-ZINC04998079