MMsINC Database Search


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MMsINC code: MMs00592935

Type: Neutral
Formula: C₁₉H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C19H15ClN2O/c20-17-3-1-2-16(13-17)19(23)22-18-6-4-14(5-7-18)12-15-8-10-21-11-9-15/h1-11,13H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9756 kcal/mol

Physical Properties
Molecular Weight: 322.795 g/mol	logS: -4.9474	SlogP: 4.57807	Reactive groups: 0

Topological Properties
Globularity: 0.0524	Sterimol/B1: 2.74711	Sterimol/B2: 3.88213	Sterimol/B3: 3.89354
Sterimol/B4: 5.92621	Sterimol/L: 17.3113

Surface and Volume Properties
Accessible surface: 573.23	Positive charged surface: 318.308	Negative charged surface: 254.922	Volume: 308.625
Hydrophobic surface: 520.572	Hydrophilic surface: 52.658

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

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Ions/Tautomers related molecules: no related molecules available.