MMsINC Database Search


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MMsINC code: MMs01705625

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1ccc(cc1)C1(CCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H20ClNO/c20-17-9-7-16(8-10-17)19(12-4-13-19)18(22)21-14-11-15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8451 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -4.97286	SlogP: 4.12057	Reactive groups: 0

Topological Properties
Globularity: 0.0865917	Sterimol/B1: 3.31562	Sterimol/B2: 4.16547	Sterimol/B3: 5.75145
Sterimol/B4: 5.78792	Sterimol/L: 16.263

Surface and Volume Properties
Accessible surface: 586.525	Positive charged surface: 229.438	Negative charged surface: 235.119	Volume: 311.875
Hydrophobic surface: 560.794	Hydrophilic surface: 25.731

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