MMsINC Database Search


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MMsINC code: MMs02315083

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc(O)ccc1CN(Cc1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C19H19NO3/c1-20(11-14-6-8-15(21)10-19(14)23)12-17-16-5-3-2-4-13(16)7-9-18(17)22/h2-10,21-23H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3752 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.81626	SlogP: 4.1214	Reactive groups: 0

Topological Properties
Globularity: 0.114495	Sterimol/B1: 3.68982	Sterimol/B2: 3.78303	Sterimol/B3: 4.02523
Sterimol/B4: 6.13374	Sterimol/L: 15.0201

Surface and Volume Properties
Accessible surface: 533.308	Positive charged surface: 339.423	Negative charged surface: 186.472	Volume: 301.75
Hydrophobic surface: 403.167	Hydrophilic surface: 130.141

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02315084
NCID-ZINC01681088