MMsINC Database Search


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MMsINC code: MMs01059156

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CC1)Cc1ccccc1C

InChI:

InChI=1/C22H24N2O2/c1-14-7-10-18-19(12-23-17-8-9-17)21(22(25)26)24(20(18)11-14)13-16-6-4-3-5-15(16)2/h3-7,10-11,17,23H,8-9,12-13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.862 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.69973	SlogP: 4.78944	Reactive groups: 0

Topological Properties
Globularity: 0.188809	Sterimol/B1: 2.16335	Sterimol/B2: 4.04412	Sterimol/B3: 4.27634
Sterimol/B4: 10.9632	Sterimol/L: 13.8007

Surface and Volume Properties
Accessible surface: 607.791	Positive charged surface: 382.294	Negative charged surface: 221.408	Volume: 353.75
Hydrophobic surface: 477.383	Hydrophilic surface: 130.408

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: no related molecules available.