MMsINC Database Search


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MMsINC code: MMs00996789

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13-6-5-9-15(12-13)19-16(22)10-11-17-20-18(21-23-17)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6703 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.57103	SlogP: 3.61629	Reactive groups: 0

Topological Properties
Globularity: 0.0345814	Sterimol/B1: 2.51943	Sterimol/B2: 2.54205	Sterimol/B3: 4.80309
Sterimol/B4: 5.27476	Sterimol/L: 20.1322

Surface and Volume Properties
Accessible surface: 586.801	Positive charged surface: 345.567	Negative charged surface: 241.234	Volume: 297.75
Hydrophobic surface: 495.477	Hydrophilic surface: 91.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.