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MMsINC code: MMs02200524

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(\N=C(\c1ccccc1)/c1ncccc1)CC(O)CNC(C)(C)C

InChI:

InChI=1/C19H25N3O2/c1-19(2,3)21-13-16(23)14-24-22-18(15-9-5-4-6-10-15)17-11-7-8-12-20-17/h4-12,16,21,23H,13-14H2,1-3H3/b22-18-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.252 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -3.12605	SlogP: 2.5996	Reactive groups: 0

Topological Properties
Globularity: 0.0439672	Sterimol/B1: 2.42662	Sterimol/B2: 4.69281	Sterimol/B3: 4.80071
Sterimol/B4: 7.6515	Sterimol/L: 18.0941

Surface and Volume Properties
Accessible surface: 647.3	Positive charged surface: 427.436	Negative charged surface: 219.865	Volume: 340.625
Hydrophobic surface: 517.646	Hydrophilic surface: 129.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02200525
NANOSIN-ZINC01951897