MMsINC Database Search


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MMsINC code: MMs01915894

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc(Nc2c3c(ccc2)cccc3)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.135 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -8.26759	SlogP: 5.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0247943	Sterimol/B1: 2.2434	Sterimol/B2: 3.85285	Sterimol/B3: 5.88334
Sterimol/B4: 7.52888	Sterimol/L: 15.8599

Surface and Volume Properties
Accessible surface: 599.124	Positive charged surface: 313.955	Negative charged surface: 264.241	Volume: 351.75
Hydrophobic surface: 530.789	Hydrophilic surface: 68.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.