MMsINC Database Search


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MMsINC code: MMs01787856

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C1N(c2c3c(ccc2)cccc3)C(=O)N2CCc3c([nH]c4c3cccc4)C12C

InChI:

InChI=1/C24H19N3O2/c1-24-21-18(17-10-4-5-11-19(17)25-21)13-14-26(24)23(29)27(22(24)28)20-12-6-8-15-7-2-3-9-16(15)20/h2-12,25H,13-14H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.133 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.35204	SlogP: 4.87267	Reactive groups: 0

Topological Properties
Globularity: 0.126308	Sterimol/B1: 2.24729	Sterimol/B2: 2.98796	Sterimol/B3: 5.65153
Sterimol/B4: 7.49372	Sterimol/L: 17.2315

Surface and Volume Properties
Accessible surface: 604.467	Positive charged surface: 329.44	Negative charged surface: 261	Volume: 358.75
Hydrophobic surface: 519.161	Hydrophilic surface: 85.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.