MMsINC Database Search


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MMsINC code: MMs00501501

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9923 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.07552	SlogP: 3.38626	Reactive groups: 0

Topological Properties
Globularity: 0.0664737	Sterimol/B1: 2.01572	Sterimol/B2: 3.71434	Sterimol/B3: 4.19406
Sterimol/B4: 8.33082	Sterimol/L: 18.7816

Surface and Volume Properties
Accessible surface: 618.746	Positive charged surface: 414.402	Negative charged surface: 199.349	Volume: 328.25
Hydrophobic surface: 537.733	Hydrophilic surface: 81.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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.