MMsINC Database Search


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MMsINC code: MMs00371537

Type: Neutral
Formula: C₁₉H₁₈ClNO

SMILES:

Clc1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2OC

InChI:

InChI=1/C19H18ClNO/c1-22-17-7-3-6-16-14-4-2-5-15(14)18(21-19(16)17)12-8-10-13(20)11-9-12/h2-4,6-11,14-15,18,21H,5H2,1H3/t14-,15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.788 kcal/mol

Physical Properties
Molecular Weight: 311.812 g/mol	logS: -4.40525	SlogP: 5.2706	Reactive groups: 0

Topological Properties
Globularity: 0.238934	Sterimol/B1: 3.04308	Sterimol/B2: 4.30015	Sterimol/B3: 5.35288
Sterimol/B4: 6.70107	Sterimol/L: 12.8129

Surface and Volume Properties
Accessible surface: 522.047	Positive charged surface: 307.35	Negative charged surface: 214.697	Volume: 295.625
Hydrophobic surface: 459.187	Hydrophilic surface: 62.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.