MMsINC Database Search


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MMsINC code: MMs02703005

Type: Neutral
Formula: C₁₆H₁₆ClN

SMILES:

Clc1ccccc1N1Cc2cc(C)c(cc2C1)C

InChI:

InChI=1/C16H16ClN/c1-11-7-13-9-18(10-14(13)8-12(11)2)16-6-4-3-5-15(16)17/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.84 kcal/mol

Physical Properties
Molecular Weight: 257.764 g/mol	logS: -4.88472	SlogP: 5.00984	Reactive groups: 0

Topological Properties
Globularity: 0.0795438	Sterimol/B1: 2.4937	Sterimol/B2: 4.00517	Sterimol/B3: 5.01967
Sterimol/B4: 5.39553	Sterimol/L: 14.4489

Surface and Volume Properties
Accessible surface: 491.322	Positive charged surface: 271.038	Negative charged surface: 220.284	Volume: 256.625
Hydrophobic surface: 478.228	Hydrophilic surface: 13.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.