MMsINC Database Search


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MMsINC code: MMs00330764

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C19H21N3O2/c1-2-6-16(7-3-1)24-15-12-22-18-9-5-4-8-17(18)20-19(22)21-10-13-23-14-11-21/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.533 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.36394	SlogP: 3.2183	Reactive groups: 0

Topological Properties
Globularity: 0.13745	Sterimol/B1: 3.17006	Sterimol/B2: 4.54406	Sterimol/B3: 6.18549
Sterimol/B4: 6.6809	Sterimol/L: 14.4548

Surface and Volume Properties
Accessible surface: 593.152	Positive charged surface: 403.555	Negative charged surface: 189.597	Volume: 320.875
Hydrophobic surface: 543.973	Hydrophilic surface: 49.179

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.