MMsINC Database Search


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MMsINC code: MMs01073722

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-10-8-18(9-11-19)20(24)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.14 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.47976	SlogP: 3.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0570932	Sterimol/B1: 2.83115	Sterimol/B2: 3.80984	Sterimol/B3: 3.87228
Sterimol/B4: 4.48835	Sterimol/L: 20.3576

Surface and Volume Properties
Accessible surface: 616.948	Positive charged surface: 358.996	Negative charged surface: 257.952	Volume: 335.125
Hydrophobic surface: 569.154	Hydrophilic surface: 47.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01073723
CHEMSTAR-ZINC00204631