MMsINC Database Search


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MMsINC code: MMs00305703

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C1Nc2c(cccc2)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H17N3O/c28-23-24(17-9-3-6-12-22(17)27-23,18-13-25-20-10-4-1-7-15(18)20)19-14-26-21-11-5-2-8-16(19)21/h1-14,25-26H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.278 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -5.63556	SlogP: 4.9357	Reactive groups: 0

Topological Properties
Globularity: 0.190222	Sterimol/B1: 3.66809	Sterimol/B2: 3.7503	Sterimol/B3: 4.60337
Sterimol/B4: 8.19603	Sterimol/L: 13.7766

Surface and Volume Properties
Accessible surface: 574.298	Positive charged surface: 321.88	Negative charged surface: 248.439	Volume: 347.25
Hydrophobic surface: 444.082	Hydrophilic surface: 130.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.