MMsINC Database Search


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MMsINC code: MMs02196206

Type: Neutral
Formula: C₂₂H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H16ClNO2/c1-26-19-11-7-16(8-12-19)22(25)21-20(15-5-9-17(23)10-6-15)14-18-4-2-3-13-24(18)21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7579 kcal/mol

Physical Properties
Molecular Weight: 361.828 g/mol	logS: -6.2126	SlogP: 5.5456	Reactive groups: 0

Topological Properties
Globularity: 0.248593	Sterimol/B1: 2.27557	Sterimol/B2: 3.27667	Sterimol/B3: 6.06137
Sterimol/B4: 10.4483	Sterimol/L: 14.1008

Surface and Volume Properties
Accessible surface: 608.426	Positive charged surface: 316.237	Negative charged surface: 292.189	Volume: 339.75
Hydrophobic surface: 574.225	Hydrophilic surface: 34.201

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.