MMsINC Database Search


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MMsINC code: MMs02724919

Type: Neutral
Formula: C₂₁H₂₄ClNO₂

SMILES:

Clc1ccccc1OCc1ccc(cc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H24ClNO2/c22-19-9-5-6-10-20(19)25-15-16-11-13-17(14-12-16)21(24)23-18-7-3-1-2-4-8-18/h5-6,9-14,18H,1-4,7-8,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1127 kcal/mol

Physical Properties
Molecular Weight: 357.881 g/mol	logS: -6.06994	SlogP: 5.638	Reactive groups: 0

Topological Properties
Globularity: 0.0449356	Sterimol/B1: 3.03605	Sterimol/B2: 3.13262	Sterimol/B3: 4.74989
Sterimol/B4: 5.78469	Sterimol/L: 20.4307

Surface and Volume Properties
Accessible surface: 644.841	Positive charged surface: 375.413	Negative charged surface: 269.428	Volume: 351.75
Hydrophobic surface: 606.344	Hydrophilic surface: 38.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.