MMsINC Database Search


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MMsINC code: MMs02290321

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

ClCCCc1ccccc1C1=NCCc2c1ccc(OC)c2

InChI:

InChI=1/C19H20ClNO/c1-22-16-8-9-18-15(13-16)10-12-21-19(18)17-7-3-2-5-14(17)6-4-11-20/h2-3,5,7-9,13H,4,6,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7124 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -4.78879	SlogP: 4.26004	Reactive groups: 1

Topological Properties
Globularity: 0.370207	Sterimol/B1: 2.77828	Sterimol/B2: 3.8678	Sterimol/B3: 6.02326
Sterimol/B4: 7.88041	Sterimol/L: 13.5226

Surface and Volume Properties
Accessible surface: 559.133	Positive charged surface: 354.693	Negative charged surface: 204.44	Volume: 313.625
Hydrophobic surface: 468.899	Hydrophilic surface: 90.234

Pharmacophoric Properties
Hydrogen bond donors: 0	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.