MMsINC Database Search


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MMsINC code: MMs02936543

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CCn1c2c(cccc2)c(C=O)c1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19NO2/c1-16-20(15-24)19-10-4-5-11-21(19)23(16)13-14-25-22-12-6-8-17-7-2-3-9-18(17)22/h2-12,15H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3443 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.61089	SlogP: 5.26082	Reactive groups: 1

Topological Properties
Globularity: 0.110484	Sterimol/B1: 2.19753	Sterimol/B2: 4.13986	Sterimol/B3: 5.40266
Sterimol/B4: 8.42161	Sterimol/L: 16.906

Surface and Volume Properties
Accessible surface: 593.218	Positive charged surface: 328.48	Negative charged surface: 248.773	Volume: 330.75
Hydrophobic surface: 531.373	Hydrophilic surface: 61.845

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.