MMsINC Database Search


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MMsINC code: MMs01066559

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H16ClN3O/c20-16-7-5-14(6-8-16)17-11-18(22-21-17)19(24)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.345 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.09522	SlogP: 4.19497	Reactive groups: 0

Topological Properties
Globularity: 0.0502392	Sterimol/B1: 2.097	Sterimol/B2: 3.41318	Sterimol/B3: 4.65347
Sterimol/B4: 6.3943	Sterimol/L: 18.1967

Surface and Volume Properties
Accessible surface: 573.473	Positive charged surface: 290.384	Negative charged surface: 283.089	Volume: 312.5
Hydrophobic surface: 492.344	Hydrophilic surface: 81.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.