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MMsINC code: MMs00797889

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCCCNC(=O)c1cccnc1

InChI:

InChI=1/C19H23N3O3/c1-14(2)25-17-8-6-15(7-9-17)18(23)21-11-4-12-22-19(24)16-5-3-10-20-13-16/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1603 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.11991	SlogP: 2.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0104985	Sterimol/B1: 2.18685	Sterimol/B2: 4.34029	Sterimol/B3: 4.37077
Sterimol/B4: 4.37179	Sterimol/L: 22.8437

Surface and Volume Properties
Accessible surface: 654.515	Positive charged surface: 444.143	Negative charged surface: 210.372	Volume: 337.875
Hydrophobic surface: 506.524	Hydrophilic surface: 147.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.