MMsINC Database Search


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MMsINC code: MMs00773624

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)CNCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9329 kcal/mol

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

Topological Properties
Globularity: 0.0830439	Sterimol/B1: 2.10323	Sterimol/B2: 2.88056	Sterimol/B3: 5.55674
Sterimol/B4: 8.20275	Sterimol/L: 20.5615

Surface and Volume Properties
Accessible surface: 685.786	Positive charged surface: 429.69	Negative charged surface: 256.096	Volume: 358.875
Hydrophobic surface: 634.036	Hydrophilic surface: 51.75

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

MMs00773625
CHEMBRIDGE-ZINC04622056