MMsINC Database Search


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MMsINC code: MMs02675079

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-13-14-20(15-17(16)2)23-22(25)24-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8848 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.91183	SlogP: 5.31004	Reactive groups: 0

Topological Properties
Globularity: 0.0765521	Sterimol/B1: 3.39716	Sterimol/B2: 4.87436	Sterimol/B3: 5.36006
Sterimol/B4: 5.74177	Sterimol/L: 16.4873

Surface and Volume Properties
Accessible surface: 627.631	Positive charged surface: 362.281	Negative charged surface: 265.35	Volume: 343.625
Hydrophobic surface: 579.914	Hydrophilic surface: 47.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.