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MMsINC code: MMs03300035

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc1c(c2)cccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8212 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -8.33811	SlogP: 5.6354	Reactive groups: 0

Topological Properties
Globularity: 0.00525018	Sterimol/B1: 2.56034	Sterimol/B2: 2.80611	Sterimol/B3: 3.90669
Sterimol/B4: 4.28401	Sterimol/L: 22.5271

Surface and Volume Properties
Accessible surface: 641.762	Positive charged surface: 334.869	Negative charged surface: 295.289	Volume: 355.625
Hydrophobic surface: 569.629	Hydrophilic surface: 72.133

Pharmacophoric Properties
Hydrogen bond donors: 3	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.