MMsINC Database Search


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MMsINC code: MMs02020881

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H19ClN2O/c21-15-5-3-4-14(11-15)20(24)22-12-13-8-9-19-17(10-13)16-6-1-2-7-18(16)23-19/h3-5,8-11,23H,1-2,6-7,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0952 kcal/mol

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

Topological Properties
Globularity: 0.08385	Sterimol/B1: 3.40303	Sterimol/B2: 3.6725	Sterimol/B3: 5.14241
Sterimol/B4: 5.87265	Sterimol/L: 17.5353

Surface and Volume Properties
Accessible surface: 607.502	Positive charged surface: 349.584	Negative charged surface: 251.614	Volume: 325.125
Hydrophobic surface: 531.924	Hydrophilic surface: 75.578

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.