MMsINC Database Search


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MMsINC code: MMs03076281

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

OCC(NCc1c-2c(Cc3c-2cccc3)cc2c1cccc2)(CO)C

InChI:

InChI=1/C22H23NO2/c1-22(13-24,14-25)23-12-20-18-8-4-2-6-15(18)10-17-11-16-7-3-5-9-19(16)21(17)20/h2-10,23-25H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.03 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.82265	SlogP: 3.51027	Reactive groups: 0

Topological Properties
Globularity: 0.0901708	Sterimol/B1: 2.40499	Sterimol/B2: 4.27793	Sterimol/B3: 5.74864
Sterimol/B4: 8.54211	Sterimol/L: 12.8718

Surface and Volume Properties
Accessible surface: 562.316	Positive charged surface: 357.015	Negative charged surface: 184.508	Volume: 336.75
Hydrophobic surface: 457.255	Hydrophilic surface: 105.061

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03076282
PUBCHEM-ZINC03791636