MMsINC Database Search


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MMsINC code: MMs03409112

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)CCCC)cccc2)C

InChI:

InChI=1/C17H19N3O/c1-3-4-12-20-15-10-6-5-9-14(15)19(2)17(21)13-8-7-11-18-16(13)20/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.122 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.45197	SlogP: 3.6098	Reactive groups: 0

Topological Properties
Globularity: 0.481228	Sterimol/B1: 3.99064	Sterimol/B2: 4.50096	Sterimol/B3: 5.37351
Sterimol/B4: 7.19047	Sterimol/L: 11.8935

Surface and Volume Properties
Accessible surface: 517.645	Positive charged surface: 360.047	Negative charged surface: 157.598	Volume: 284.125
Hydrophobic surface: 453.319	Hydrophilic surface: 64.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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.