MMsINC Database Search


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MMsINC code: MMs03411769

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)CC)cccc2C)CC

InChI:

InChI=1/C17H19N3O/c1-4-19-14-10-6-8-12(3)15(14)20(5-2)17(21)13-9-7-11-18-16(13)19/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.309 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.22266	SlogP: 3.52812	Reactive groups: 0

Topological Properties
Globularity: 0.460277	Sterimol/B1: 2.48882	Sterimol/B2: 4.98447	Sterimol/B3: 5.07182
Sterimol/B4: 6.83278	Sterimol/L: 12.0082

Surface and Volume Properties
Accessible surface: 485.482	Positive charged surface: 320.561	Negative charged surface: 164.922	Volume: 281.125
Hydrophobic surface: 412.202	Hydrophilic surface: 73.28

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.