MMsINC Database Search


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MMsINC code: MMs00704248

Type: Tautomer
Formula: C₁₈H₁₉ClN₂

SMILES:

Clc1ccccc1Cn1c2c(nc1CCCC)cccc2

InChI:

InChI=1/C18H19ClN2/c1-2-3-12-18-20-16-10-6-7-11-17(16)21(18)13-14-8-4-5-9-15(14)19/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8109 kcal/mol

Physical Properties
Molecular Weight: 298.817 g/mol	logS: -5.42528	SlogP: 5.34697	Reactive groups: 0

Topological Properties
Globularity: 0.119282	Sterimol/B1: 2.89936	Sterimol/B2: 4.121	Sterimol/B3: 4.59156
Sterimol/B4: 7.61536	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 531.89	Positive charged surface: 308.117	Negative charged surface: 223.773	Volume: 300
Hydrophobic surface: 477.255	Hydrophilic surface: 54.635

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

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Parent related molecule:

MMs00704247
CHEMBRIDGE-ZINC02201367