MMsINC Database Search


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MMsINC code: MMs02315092

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

Oc1ccc2c(cccc2)c1CNCc1c2c(ccc1O)cccc2

InChI:

InChI=1/C22H19NO2/c24-21-11-9-15-5-1-3-7-17(15)19(21)13-23-14-20-18-8-4-2-6-16(18)10-12-22(20)25/h1-12,23-25H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1567 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.92514	SlogP: 5.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0889932	Sterimol/B1: 2.66379	Sterimol/B2: 3.40898	Sterimol/B3: 4.26236
Sterimol/B4: 6.92295	Sterimol/L: 15.1448

Surface and Volume Properties
Accessible surface: 580.147	Positive charged surface: 321.394	Negative charged surface: 238.342	Volume: 330
Hydrophobic surface: 487.378	Hydrophilic surface: 92.769

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02315093
NCID-ZINC01681095