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MMsINC code: MMs00713869

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccccc1C

InChI:

InChI=1/C19H25N3O2/c1-16-6-2-3-7-18(16)24-15-17(23)14-21-10-12-22(13-11-21)19-8-4-5-9-20-19/h2-9,17,23H,10-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.144 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.21479	SlogP: 1.95192	Reactive groups: 0

Topological Properties
Globularity: 0.032566	Sterimol/B1: 2.2346	Sterimol/B2: 2.86346	Sterimol/B3: 3.93343
Sterimol/B4: 6.75658	Sterimol/L: 20.2987

Surface and Volume Properties
Accessible surface: 618.637	Positive charged surface: 450.414	Negative charged surface: 168.223	Volume: 334.125
Hydrophobic surface: 557.151	Hydrophilic surface: 61.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00713870
CHEMBRIDGE-ZINC02710245