MMsINC Database Search


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MMsINC code: MMs00661737

Type: Neutral
Formula: C₁₅H₁₅ClINO₂

SMILES:

Ic1cc(cc(OC)c1OC)CNc1ccccc1Cl

InChI:

InChI=1/C15H15ClINO2/c1-19-14-8-10(7-12(17)15(14)20-2)9-18-13-6-4-3-5-11(13)16/h3-8,18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5797 kcal/mol

Physical Properties
Molecular Weight: 403.647 g/mol	logS: -4.77581	SlogP: 4.8403	Reactive groups: 0

Topological Properties
Globularity: 0.076929	Sterimol/B1: 2.30492	Sterimol/B2: 3.73238	Sterimol/B3: 4.92092
Sterimol/B4: 8.99458	Sterimol/L: 16.3824

Surface and Volume Properties
Accessible surface: 567.773	Positive charged surface: 313.639	Negative charged surface: 254.134	Volume: 297.5
Hydrophobic surface: 542.67	Hydrophilic surface: 25.103

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.