MMsINC Database Search


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MMsINC code: MMs02707998

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccc(-n2c(C)c(cc2C)\C=C\2/c3c(NC/2=O)cccc3)cc1

InChI:

InChI=1/C21H17ClN2O/c1-13-11-15(14(2)24(13)17-9-7-16(22)8-10-17)12-19-18-5-3-4-6-20(18)23-21(19)25/h3-12H,1-2H3,(H,23,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.273 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.51484	SlogP: 5.24024	Reactive groups: 0

Topological Properties
Globularity: 0.0780013	Sterimol/B1: 2.42811	Sterimol/B2: 2.77768	Sterimol/B3: 5.03662
Sterimol/B4: 7.06455	Sterimol/L: 17.0262

Surface and Volume Properties
Accessible surface: 580.523	Positive charged surface: 294.872	Negative charged surface: 285.651	Volume: 331.375
Hydrophobic surface: 494.183	Hydrophilic surface: 86.34

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.