MMsINC Database Search


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MMsINC code: MMs00734319

Type: Neutral
Formula: C₁₈H₂₂INO₂

SMILES:

Ic1cc(CNC(CO)(C)C)c(OCc2ccccc2)cc1

InChI:

InChI=1/C18H22INO2/c1-18(2,13-21)20-11-15-10-16(19)8-9-17(15)22-12-14-6-4-3-5-7-14/h3-10,20-21H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7967 kcal/mol

Physical Properties
Molecular Weight: 411.283 g/mol	logS: -4.38706	SlogP: 4.2635	Reactive groups: 0

Topological Properties
Globularity: 0.143283	Sterimol/B1: 2.71896	Sterimol/B2: 3.52817	Sterimol/B3: 4.54445
Sterimol/B4: 10.3383	Sterimol/L: 12.7638

Surface and Volume Properties
Accessible surface: 601.629	Positive charged surface: 339.476	Negative charged surface: 262.154	Volume: 334.25
Hydrophobic surface: 504.25	Hydrophilic surface: 97.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00734320
CHEMBRIDGE-ZINC02881905