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MMsINC code: MMs00534243

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1ccc2[nH]c(nc2c1CN1CCCCC1)-c1ccccc1

InChI:

InChI=1/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.834 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.75389	SlogP: 4.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0731997	Sterimol/B1: 3.20594	Sterimol/B2: 3.52474	Sterimol/B3: 3.76731
Sterimol/B4: 7.98354	Sterimol/L: 15.1396

Surface and Volume Properties
Accessible surface: 560.776	Positive charged surface: 375.123	Negative charged surface: 185.652	Volume: 308.625
Hydrophobic surface: 499.185	Hydrophilic surface: 61.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00534244
CHEMBLOCK-ZINC02878977