MMsINC Database Search


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MMsINC code: MMs01861470

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

o1nc(nc1CCC)-c1cc2cc(ccc2nc1OCC)C

InChI:

InChI=1/C17H19N3O2/c1-4-6-15-19-16(20-22-15)13-10-12-9-11(3)7-8-14(12)18-17(13)21-5-2/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1695 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -5.8125	SlogP: 3.94439	Reactive groups: 0

Topological Properties
Globularity: 0.0247594	Sterimol/B1: 2.46452	Sterimol/B2: 3.24305	Sterimol/B3: 3.81692
Sterimol/B4: 9.38866	Sterimol/L: 16.2654

Surface and Volume Properties
Accessible surface: 582.309	Positive charged surface: 393.492	Negative charged surface: 183.281	Volume: 294.375
Hydrophobic surface: 473.662	Hydrophilic surface: 108.647

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.