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MMsINC code: MMs02635368

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

Oc1c2ncccc2ccc1CN1CCN(CC1)C

InChI:

InChI=1/C15H19N3O/c1-17-7-9-18(10-8-17)11-13-5-4-12-3-2-6-16-14(12)15(13)19/h2-6,19H,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.139 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -1.52965	SlogP: 1.9542	Reactive groups: 0

Topological Properties
Globularity: 0.0970319	Sterimol/B1: 2.55538	Sterimol/B2: 2.82288	Sterimol/B3: 4.7923
Sterimol/B4: 5.88555	Sterimol/L: 14.9748

Surface and Volume Properties
Accessible surface: 489.452	Positive charged surface: 391.73	Negative charged surface: 92.1521	Volume: 261.875
Hydrophobic surface: 431.611	Hydrophilic surface: 57.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02635369
PUBCHEM-ZINC00140989