MMsINC Database Search


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MMsINC code: MMs03688739

Type: Neutral
Formula: C₂₂H₂₅NO

SMILES:

O(C)c1ccc2c(cccc2)c1CN(Cc1ccccc1)C(C)C

InChI:

InChI=1/C22H25NO/c1-17(2)23(15-18-9-5-4-6-10-18)16-21-20-12-8-7-11-19(20)13-14-22(21)24-3/h4-14,17H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.253 kcal/mol

Physical Properties
Molecular Weight: 319.448 g/mol	logS: -5.60691	SlogP: 5.7918	Reactive groups: 0

Topological Properties
Globularity: 0.128643	Sterimol/B1: 2.23723	Sterimol/B2: 4.7941	Sterimol/B3: 5.23252
Sterimol/B4: 7.44567	Sterimol/L: 13.8568

Surface and Volume Properties
Accessible surface: 557.844	Positive charged surface: 359.898	Negative charged surface: 189.815	Volume: 339.75
Hydrophobic surface: 514.668	Hydrophilic surface: 43.176

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

MMs03688740
PUBCHEM-ZINC06364661