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MMsINC code: MMs01977737

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(OC)ccc1

InChI:

InChI=1/C19H25N3O3/c1-24-17-5-4-6-18(13-17)25-15-16(23)14-21-9-11-22(12-10-21)19-7-2-3-8-20-19/h2-8,13,16,23H,9-12,14-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.049 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -2.1047	SlogP: 1.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0192611	Sterimol/B1: 3.30711	Sterimol/B2: 3.44251	Sterimol/B3: 3.51395
Sterimol/B4: 5.24839	Sterimol/L: 21.8012

Surface and Volume Properties
Accessible surface: 642.615	Positive charged surface: 486.143	Negative charged surface: 156.471	Volume: 341.75
Hydrophobic surface: 563.66	Hydrophilic surface: 78.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01977738
IFLAB-ZINC00240315