MMsINC Database Search


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MMsINC code: MMs02290319

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

ClCCCc1ccc(OC)cc1C1=NCCc2c1cccc2

InChI:

InChI=1/C19H20ClNO/c1-22-16-9-8-14(6-4-11-20)18(13-16)19-17-7-3-2-5-15(17)10-12-21-19/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)=90.1445 kcal/mol

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

Topological Properties
Globularity: 0.241514	Sterimol/B1: 2.96278	Sterimol/B2: 4.68941	Sterimol/B3: 5.08437
Sterimol/B4: 7.90241	Sterimol/L: 14.178

Surface and Volume Properties
Accessible surface: 549.112	Positive charged surface: 351.352	Negative charged surface: 197.761	Volume: 311.625
Hydrophobic surface: 459.229	Hydrophilic surface: 89.883

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.