MMsINC Database Search


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MMsINC code: MMs00228259

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

OCc1nc2c(n1CC(O)Cn1c3c(cccc3)cc1)cccc2

InChI:

InChI=1/C19H19N3O2/c23-13-19-20-16-6-2-4-8-18(16)22(19)12-15(24)11-21-10-9-14-5-1-3-7-17(14)21/h1-10,15,23-24H,11-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0104 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.07714	SlogP: 3.3436	Reactive groups: 0

Topological Properties
Globularity: 0.0905447	Sterimol/B1: 2.31409	Sterimol/B2: 4.8354	Sterimol/B3: 4.8609
Sterimol/B4: 5.58681	Sterimol/L: 15.633

Surface and Volume Properties
Accessible surface: 565.002	Positive charged surface: 338.426	Negative charged surface: 220.732	Volume: 316.75
Hydrophobic surface: 464.256	Hydrophilic surface: 100.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.