MMsINC Database Search


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MMsINC code: MMs00884266

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccccc3)c1c2)Cc1ccccc1

InChI:

InChI=1/C24H17N3O2/c1-3-7-16(8-4-1)13-27-14-19-23(17-9-5-2-6-10-17)25-26-24(19)18-11-21-22(12-20(18)27)29-15-28-21/h1-12,14H,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.377 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -6.32075	SlogP: 4.7928	Reactive groups: 0

Topological Properties
Globularity: 0.0604274	Sterimol/B1: 2.23251	Sterimol/B2: 2.23584	Sterimol/B3: 5.08632
Sterimol/B4: 9.68757	Sterimol/L: 16.8118

Surface and Volume Properties
Accessible surface: 610.973	Positive charged surface: 342.473	Negative charged surface: 268.5	Volume: 355.875
Hydrophobic surface: 489.513	Hydrophilic surface: 121.46

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

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Ions/Tautomers related molecules: no related molecules available.