MMsINC Database Search


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MMsINC code: MMs00887155

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C(=O)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C18H17N3O2/c1-11-16-14(18(22)23-2)10-15(12-8-9-12)19-17(16)21(20-11)13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.609 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.6744	SlogP: 3.39292	Reactive groups: 0

Topological Properties
Globularity: 0.0470967	Sterimol/B1: 2.33994	Sterimol/B2: 2.70338	Sterimol/B3: 3.54842
Sterimol/B4: 9.94454	Sterimol/L: 15.8857

Surface and Volume Properties
Accessible surface: 561.245	Positive charged surface: 357.116	Negative charged surface: 198.644	Volume: 301.5
Hydrophobic surface: 477.933	Hydrophilic surface: 83.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.