MMsINC Database Search


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MMsINC code: MMs01746888

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

Oc1ccccc1-c1nc(N(CCO)C)c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-20(10-11-21)17-12-6-2-4-8-14(12)18-16(19-17)13-7-3-5-9-15(13)22/h2-9,21-22H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.811 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.49426	SlogP: 2.4309	Reactive groups: 0

Topological Properties
Globularity: 0.0507175	Sterimol/B1: 2.17385	Sterimol/B2: 4.50152	Sterimol/B3: 4.5071
Sterimol/B4: 7.57159	Sterimol/L: 13.6609

Surface and Volume Properties
Accessible surface: 529.346	Positive charged surface: 359.977	Negative charged surface: 159.295	Volume: 285.625
Hydrophobic surface: 425.801	Hydrophilic surface: 103.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.