MMsINC Database Search


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MMsINC code: MMs01891694

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1ccc(Nc2nc3CC(CC(=O)c3cn2)(C)C)cc1

InChI:

InChI=1/C17H19N3O2/c1-17(2)8-14-13(15(21)9-17)10-18-16(20-14)19-11-4-6-12(22-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8843 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.31601	SlogP: 3.38387	Reactive groups: 0

Topological Properties
Globularity: 0.0378704	Sterimol/B1: 1.98877	Sterimol/B2: 4.34245	Sterimol/B3: 4.78021
Sterimol/B4: 4.89897	Sterimol/L: 17.4226

Surface and Volume Properties
Accessible surface: 534.869	Positive charged surface: 374.333	Negative charged surface: 160.536	Volume: 289.25
Hydrophobic surface: 406.729	Hydrophilic surface: 128.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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.