MMsINC Database Search


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MMsINC code: MMs03009229

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(C1CCCCC1)c1ncccc1

InChI:

InChI=1/C20H21ClN2O/c21-17-12-9-16(10-13-17)11-14-20(24)23(18-6-2-1-3-7-18)19-8-4-5-15-22-19/h4-5,8-15,18H,1-3,6-7H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1012 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.01325	SlogP: 5.1141	Reactive groups: 0

Topological Properties
Globularity: 0.083727	Sterimol/B1: 2.53879	Sterimol/B2: 3.08448	Sterimol/B3: 4.82932
Sterimol/B4: 8.48594	Sterimol/L: 17.3871

Surface and Volume Properties
Accessible surface: 599.549	Positive charged surface: 347.719	Negative charged surface: 251.83	Volume: 334.75
Hydrophobic surface: 575.357	Hydrophilic surface: 24.192

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.