MMsINC Database Search


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MMsINC code: MMs00609672

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1cc(NCc2c3c(ccc2)cccc3)ccc1OC

InChI:

InChI=1/C18H16ClNO/c1-21-18-10-9-15(11-17(18)19)20-12-14-7-4-6-13-5-2-3-8-16(13)14/h2-11,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9768 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -5.61179	SlogP: 5.3803	Reactive groups: 0

Topological Properties
Globularity: 0.0692854	Sterimol/B1: 3.00832	Sterimol/B2: 4.37412	Sterimol/B3: 5.2742
Sterimol/B4: 5.49036	Sterimol/L: 16.4405

Surface and Volume Properties
Accessible surface: 545.877	Positive charged surface: 297.743	Negative charged surface: 238.371	Volume: 286.75
Hydrophobic surface: 523.207	Hydrophilic surface: 22.67

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.