MMsINC Database Search


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MMsINC code: MMs02212708

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

Clc1ccc(OCC2=NCCc3c2cccc3)cc1

InChI:

InChI=1/C16H14ClNO/c17-13-5-7-14(8-6-13)19-11-16-15-4-2-1-3-12(15)9-10-18-16/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.051 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.54744	SlogP: 3.76417	Reactive groups: 0

Topological Properties
Globularity: 0.0183983	Sterimol/B1: 2.96238	Sterimol/B2: 2.97118	Sterimol/B3: 3.17789
Sterimol/B4: 6.77492	Sterimol/L: 15.9923

Surface and Volume Properties
Accessible surface: 512.457	Positive charged surface: 279.802	Negative charged surface: 232.655	Volume: 260.375
Hydrophobic surface: 491.603	Hydrophilic surface: 20.854

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.