MMsINC Database Search


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MMsINC code: MMs01738670

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1nc(cc(n1)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C21H21N3O2/c1-25-20-10-6-5-9-17(20)19-15-18(16-7-3-2-4-8-16)22-21(23-19)24-11-13-26-14-12-24/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.678 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.94911	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0273002	Sterimol/B1: 2.69218	Sterimol/B2: 3.47902	Sterimol/B3: 6.30727
Sterimol/B4: 7.18445	Sterimol/L: 14.8783

Surface and Volume Properties
Accessible surface: 605.264	Positive charged surface: 406.346	Negative charged surface: 187.846	Volume: 341.25
Hydrophobic surface: 553.434	Hydrophilic surface: 51.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.