MMsINC Database Search


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MMsINC code: MMs02807332

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)c2n3c(cc2-c2ccccc2)C=CC=C3)ccc1

InChI:

InChI=1/C21H15ClN2O/c22-16-9-6-10-17(13-16)23-21(25)20-19(15-7-2-1-3-8-15)14-18-11-4-5-12-24(18)20/h1-14H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5411 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -6.0594	SlogP: 5.5583	Reactive groups: 0

Topological Properties
Globularity: 0.0741141	Sterimol/B1: 2.39892	Sterimol/B2: 2.77727	Sterimol/B3: 4.42954
Sterimol/B4: 10.337	Sterimol/L: 14.616

Surface and Volume Properties
Accessible surface: 584.158	Positive charged surface: 267.575	Negative charged surface: 316.583	Volume: 327.5
Hydrophobic surface: 548.534	Hydrophilic surface: 35.624

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.