MMsINC Database Search


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MMsINC code: MMs00600636

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1cccc(NCc2ccc(OC)cc2)c1C

InChI:

InChI=1/C15H16ClNO/c1-11-14(16)4-3-5-15(11)17-10-12-6-8-13(18-2)9-7-12/h3-9,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0657 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -3.89438	SlogP: 4.53552	Reactive groups: 0

Topological Properties
Globularity: 0.0685866	Sterimol/B1: 2.12688	Sterimol/B2: 3.59361	Sterimol/B3: 3.87268
Sterimol/B4: 6.33329	Sterimol/L: 16.1549

Surface and Volume Properties
Accessible surface: 503.637	Positive charged surface: 295.417	Negative charged surface: 208.22	Volume: 257.375
Hydrophobic surface: 483.598	Hydrophilic surface: 20.039

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

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Ions/Tautomers related molecules: no related molecules available.