MMsINC Database Search


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MMsINC code: MMs03621992

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1ccccc1C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H19ClN2O/c21-17-7-3-1-6-15(17)20(24)22-12-13-9-10-19-16(11-13)14-5-2-4-8-18(14)23-19/h1,3,6-7,9-11,23H,2,4-5,8,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0991 kcal/mol

Physical Properties
Molecular Weight: 338.838 g/mol	logS: -5.41191	SlogP: 4.89644	Reactive groups: 0

Topological Properties
Globularity: 0.0822302	Sterimol/B1: 2.3977	Sterimol/B2: 2.83425	Sterimol/B3: 5.86435
Sterimol/B4: 6.42227	Sterimol/L: 17.5428

Surface and Volume Properties
Accessible surface: 601.896	Positive charged surface: 363.891	Negative charged surface: 232.802	Volume: 321.125
Hydrophobic surface: 536.056	Hydrophilic surface: 65.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.