MMsINC Database Search


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MMsINC code: MMs02642690

Type: Neutral
Formula: C₁₄H₁₆ClNO

SMILES:

Clc1c2c(nc(C)c1CCC)c(OC)ccc2

InChI:

InChI=1/C14H16ClNO/c1-4-6-10-9(2)16-14-11(13(10)15)7-5-8-12(14)17-3/h5,7-8H,4,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5666 kcal/mol

Physical Properties
Molecular Weight: 249.741 g/mol	logS: -4.26239	SlogP: 4.15769	Reactive groups: 0

Topological Properties
Globularity: 0.0407635	Sterimol/B1: 2.46179	Sterimol/B2: 3.46551	Sterimol/B3: 4.57476
Sterimol/B4: 4.92352	Sterimol/L: 13.7438

Surface and Volume Properties
Accessible surface: 466.283	Positive charged surface: 294.665	Negative charged surface: 166.308	Volume: 243.5
Hydrophobic surface: 418.615	Hydrophilic surface: 47.668

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.