MMsINC Database Search


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MMsINC code: MMs00339325

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

OCCNC(=O)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C23H17N3O2/c27-12-11-24-23(28)14-9-10-19-20(13-14)26-22-18-8-4-2-6-16(18)15-5-1-3-7-17(15)21(22)25-19/h1-10,13,27H,11-12H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.129 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.19891	SlogP: 3.8115	Reactive groups: 0

Topological Properties
Globularity: 0.00493356	Sterimol/B1: 2.47162	Sterimol/B2: 2.8592	Sterimol/B3: 3.33317
Sterimol/B4: 8.8153	Sterimol/L: 18.3571

Surface and Volume Properties
Accessible surface: 619.882	Positive charged surface: 355.446	Negative charged surface: 242.293	Volume: 348.125
Hydrophobic surface: 489.463	Hydrophilic surface: 130.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.