MMsINC Database Search


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MMsINC code: MMs00340958

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C19H23N3O2/c1-19(2,3)16-8-6-14(7-9-16)17(23)21-11-12-22-18(24)15-5-4-10-20-13-15/h4-10,13H,11-12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0955 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.23292	SlogP: 2.5389	Reactive groups: 0

Topological Properties
Globularity: 0.015796	Sterimol/B1: 2.37523	Sterimol/B2: 4.05088	Sterimol/B3: 4.2182
Sterimol/B4: 4.87401	Sterimol/L: 20.904

Surface and Volume Properties
Accessible surface: 621.093	Positive charged surface: 411.421	Negative charged surface: 209.671	Volume: 331.375
Hydrophobic surface: 467.214	Hydrophilic surface: 153.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.