MMsINC Database Search


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MMsINC code: MMs00334775

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C(=O)Cn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3)CC

InChI:

InChI=1/C19H17N3O2/c1-3-24-17(23)11-22-16-9-8-12(2)10-13(16)18-19(22)21-15-7-5-4-6-14(15)20-18/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9666 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.60239	SlogP: 3.87562	Reactive groups: 1

Topological Properties
Globularity: 0.0581723	Sterimol/B1: 2.52075	Sterimol/B2: 3.81159	Sterimol/B3: 5.049
Sterimol/B4: 9.33415	Sterimol/L: 15.0369

Surface and Volume Properties
Accessible surface: 587.078	Positive charged surface: 366.463	Negative charged surface: 215.686	Volume: 307.25
Hydrophobic surface: 491.482	Hydrophilic surface: 95.596

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.