MMsINC Database Search


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MMsINC code: MMs00239878

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)Nc1ccc(cc1)C

InChI:

InChI=1/C17H19N3O/c1-13-4-7-15(8-5-13)19-16-9-6-14(12-18-16)17(21)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6015 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.12476	SlogP: 3.36962	Reactive groups: 0

Topological Properties
Globularity: 0.0311771	Sterimol/B1: 2.55106	Sterimol/B2: 3.27299	Sterimol/B3: 3.63371
Sterimol/B4: 5.56579	Sterimol/L: 17.4363

Surface and Volume Properties
Accessible surface: 543.811	Positive charged surface: 375.369	Negative charged surface: 168.442	Volume: 285.375
Hydrophobic surface: 476.451	Hydrophilic surface: 67.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.