MMsINC Database Search


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MMsINC code: MMs02328902

Type: Neutral
Formula: C₂₁H₂₆ClNO₂

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(CN1CCOCC1)C

InChI:

InChI=1/C21H26ClNO2/c1-17(16-23-11-13-25-14-12-23)21(24,15-18-5-3-2-4-6-18)19-7-9-20(22)10-8-19/h2-10,17,24H,11-16H2,1H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.6 kcal/mol

Physical Properties
Molecular Weight: 359.897 g/mol	logS: -4.31247	SlogP: 4.05007	Reactive groups: 0

Topological Properties
Globularity: 0.138513	Sterimol/B1: 2.43259	Sterimol/B2: 5.06447	Sterimol/B3: 5.54353
Sterimol/B4: 6.81466	Sterimol/L: 15.2807

Surface and Volume Properties
Accessible surface: 596.736	Positive charged surface: 384.875	Negative charged surface: 211.861	Volume: 359.5
Hydrophobic surface: 548.607	Hydrophilic surface: 48.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02328903
NCID-ZINC01698627