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MMsINC code: MMs00768291

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C20H25N3O3/c1-16(24)18-6-2-3-7-19(18)26-15-17(25)14-22-10-12-23(13-11-22)20-8-4-5-9-21-20/h2-9,17,25H,10-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.624 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -2.36659	SlogP: 1.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0236267	Sterimol/B1: 2.4718	Sterimol/B2: 3.22935	Sterimol/B3: 3.68849
Sterimol/B4: 7.60445	Sterimol/L: 20.0732

Surface and Volume Properties
Accessible surface: 644.719	Positive charged surface: 464.238	Negative charged surface: 180.481	Volume: 353.375
Hydrophobic surface: 548.237	Hydrophilic surface: 96.482

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

MMs00768292
CHEMBRIDGE-ZINC04320483