MMsINC Database Search


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MMsINC code: MMs00272132

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-16(25)24(2)21-14-12-20(13-15-21)23-22(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.074 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.88471	SlogP: 4.5886	Reactive groups: 0

Topological Properties
Globularity: 0.0183233	Sterimol/B1: 2.9239	Sterimol/B2: 3.88445	Sterimol/B3: 3.9544
Sterimol/B4: 4.55925	Sterimol/L: 21.5566

Surface and Volume Properties
Accessible surface: 634.801	Positive charged surface: 353.734	Negative charged surface: 269.155	Volume: 345.125
Hydrophobic surface: 562.693	Hydrophilic surface: 72.108

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.