MMsINC Database Search


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MMsINC code: MMs02993401

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H17N3O/c28-23-14-11-16-5-1-2-6-19(16)20(23)15-25-18-12-9-17(10-13-18)24-26-21-7-3-4-8-22(21)27-24/h1-15,28H,(H,26,27)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.524 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -7.93091	SlogP: 5.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0169779	Sterimol/B1: 2.40655	Sterimol/B2: 2.79816	Sterimol/B3: 3.49041
Sterimol/B4: 7.1186	Sterimol/L: 20.5817

Surface and Volume Properties
Accessible surface: 649.875	Positive charged surface: 358.534	Negative charged surface: 280.269	Volume: 355.125
Hydrophobic surface: 565.825	Hydrophilic surface: 84.05

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.