MMsINC Database Search


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MMsINC code: MMs00578364

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(NCCC=1CCCCC=1)c1nc2c(nc1)cccc2

InChI:

InChI=1/C17H19N3O/c21-17(18-11-10-13-6-2-1-3-7-13)16-12-19-14-8-4-5-9-15(14)20-16/h4-6,8-9,12H,1-3,7,10-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4593 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.95048	SlogP: 3.2501	Reactive groups: 0

Topological Properties
Globularity: 0.0365238	Sterimol/B1: 3.3727	Sterimol/B2: 3.56276	Sterimol/B3: 3.56679
Sterimol/B4: 5.44832	Sterimol/L: 18.3651

Surface and Volume Properties
Accessible surface: 549.915	Positive charged surface: 377.146	Negative charged surface: 172.769	Volume: 285
Hydrophobic surface: 449.462	Hydrophilic surface: 100.453

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.