MMsINC Database Search


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MMsINC code: MMs00239727

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1ccccc1C

InChI:

InChI=1/C17H19N3O2/c1-13-5-2-3-7-15(13)19-16-14(6-4-8-18-16)17(21)20-9-11-22-12-10-20/h2-8H,9-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.528 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.55041	SlogP: 2.60602	Reactive groups: 0

Topological Properties
Globularity: 0.0829294	Sterimol/B1: 2.38486	Sterimol/B2: 3.7494	Sterimol/B3: 3.99483
Sterimol/B4: 8.74197	Sterimol/L: 14.1401

Surface and Volume Properties
Accessible surface: 523.188	Positive charged surface: 374.614	Negative charged surface: 148.574	Volume: 288.625
Hydrophobic surface: 475.613	Hydrophilic surface: 47.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.