MMsINC Database Search


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MMsINC code: MMs00404455

Type: Neutral
Formula: C₁₉H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC=C

InChI:

InChI=1/C19H15ClN2O/c1-2-11-21-19(23)16-12-18(13-7-9-14(20)10-8-13)22-17-6-4-3-5-15(16)17/h2-10,12H,1,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8722 kcal/mol

Physical Properties
Molecular Weight: 322.795 g/mol	logS: -5.74525	SlogP: 4.471	Reactive groups: 0

Topological Properties
Globularity: 0.0139343	Sterimol/B1: 2.31702	Sterimol/B2: 3.17862	Sterimol/B3: 3.97434
Sterimol/B4: 9.95496	Sterimol/L: 14.6115

Surface and Volume Properties
Accessible surface: 574.989	Positive charged surface: 273.338	Negative charged surface: 291.62	Volume: 307.25
Hydrophobic surface: 460.789	Hydrophilic surface: 114.2

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.