MMsINC Database Search


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MMsINC code: MMs01176281

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1n(c2c(c1)cccc2)C)C

InChI:

InChI=1/C20H20N2O3/c1-21(13-16-11-14-5-3-4-6-17(14)22(16)2)20(23)15-7-8-18-19(12-15)25-10-9-24-18/h3-8,11-12H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8725 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.77935	SlogP: 3.8473	Reactive groups: 0

Topological Properties
Globularity: 0.0960176	Sterimol/B1: 2.23528	Sterimol/B2: 3.57062	Sterimol/B3: 5.8216
Sterimol/B4: 5.90397	Sterimol/L: 17.0081

Surface and Volume Properties
Accessible surface: 576.54	Positive charged surface: 401.986	Negative charged surface: 168.591	Volume: 324.5
Hydrophobic surface: 522.305	Hydrophilic surface: 54.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.