MMsINC Database Search


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MMsINC code: MMs02083917

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1cc2N(CCCc2cc1)C(=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O2/c1-15(25)24-12-4-7-17-10-11-20(14-21(17)24)23-22(26)19-9-8-16-5-2-3-6-18(16)13-19/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.989 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.72185	SlogP: 4.39117	Reactive groups: 0

Topological Properties
Globularity: 0.0206847	Sterimol/B1: 2.44517	Sterimol/B2: 2.49394	Sterimol/B3: 3.39725
Sterimol/B4: 7.94225	Sterimol/L: 18.5196

Surface and Volume Properties
Accessible surface: 600.644	Positive charged surface: 353.898	Negative charged surface: 235.932	Volume: 334.75
Hydrophobic surface: 534.576	Hydrophilic surface: 66.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.