MMsINC Database Search


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MMsINC code: MMs01667325

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cc(cc2)C)-c1ccccc1)C

InChI:

InChI=1/C20H20N2O2/c1-14-8-9-18-16(12-14)17(20(23)21-10-11-24-2)13-19(22-18)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4939 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.13129	SlogP: 3.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0188613	Sterimol/B1: 2.26331	Sterimol/B2: 2.90923	Sterimol/B3: 2.9144
Sterimol/B4: 10.983	Sterimol/L: 15.0283

Surface and Volume Properties
Accessible surface: 608.755	Positive charged surface: 391.668	Negative charged surface: 206.185	Volume: 322.375
Hydrophobic surface: 551.132	Hydrophilic surface: 57.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.