MMsINC Database Search


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MMsINC code: MMs01660471

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2017 kcal/mol

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

Topological Properties
Globularity: 0.01819	Sterimol/B1: 2.75421	Sterimol/B2: 3.0688	Sterimol/B3: 3.41458
Sterimol/B4: 10.9279	Sterimol/L: 14.6958

Surface and Volume Properties
Accessible surface: 608.629	Positive charged surface: 390.26	Negative charged surface: 207.749	Volume: 320.625
Hydrophobic surface: 549.694	Hydrophilic surface: 58.935

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.