MMsINC Database Search


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MMsINC code: MMs03032478

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

OCC(NCc1c2c(c3c(c4c2cccc4)cccc3)ccc1)(CO)C

InChI:

InChI=1/C23H23NO2/c1-23(14-25,15-26)24-13-16-7-6-12-21-19-9-3-2-8-17(19)18-10-4-5-11-20(18)22(16)21/h2-12,24-26H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.998 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.68115	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 0.121561	Sterimol/B1: 3.72989	Sterimol/B2: 4.0559	Sterimol/B3: 4.87682
Sterimol/B4: 7.26122	Sterimol/L: 14.8671

Surface and Volume Properties
Accessible surface: 565.69	Positive charged surface: 339.513	Negative charged surface: 198.862	Volume: 347
Hydrophobic surface: 466.934	Hydrophilic surface: 98.756

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

MMs03032479
PUBCHEM-ZINC03644657