MMsINC Database Search


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MMsINC code: MMs00705186

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C18H17N3O2/c1-13-6-5-7-14(12-13)18-20-17(23-21-18)11-10-16(22)19-15-8-3-2-4-9-15/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)=78.3298 kcal/mol

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

Topological Properties
Globularity: 0.0298643	Sterimol/B1: 2.5204	Sterimol/B2: 3.06978	Sterimol/B3: 3.77833
Sterimol/B4: 5.51756	Sterimol/L: 20.3011

Surface and Volume Properties
Accessible surface: 586.408	Positive charged surface: 343.774	Negative charged surface: 242.634	Volume: 300
Hydrophobic surface: 497.737	Hydrophilic surface: 88.671

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.