MMsINC Database Search


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MMsINC code: MMs02625555

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1cc2c(N(C)C(=O)CN=C2C=2CCCCC=2)cc1

InChI:

InChI=1/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9771 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.53577	SlogP: 3.6059	Reactive groups: 0

Topological Properties
Globularity: 0.179274	Sterimol/B1: 2.32887	Sterimol/B2: 3.53437	Sterimol/B3: 5.28664
Sterimol/B4: 7.78037	Sterimol/L: 12.6834

Surface and Volume Properties
Accessible surface: 501.123	Positive charged surface: 316.66	Negative charged surface: 184.463	Volume: 273.375
Hydrophobic surface: 448.185	Hydrophilic surface: 52.938

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: no related molecules available.