MMsINC Database Search


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MMsINC code: MMs00755713

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\C=1NC(=O)c2c(N=1)cccc2)Cc1ccccc1

InChI:

InChI=1/C24H17N3O2/c28-23-18-11-4-6-12-20(18)25-22(26-23)14-19-17-10-5-7-13-21(17)27(24(19)29)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,25,26,28)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.294 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -6.4876	SlogP: 4.3568	Reactive groups: 0

Topological Properties
Globularity: 0.146237	Sterimol/B1: 2.47401	Sterimol/B2: 4.93964	Sterimol/B3: 5.07867
Sterimol/B4: 6.44378	Sterimol/L: 15.5378

Surface and Volume Properties
Accessible surface: 603.017	Positive charged surface: 327.365	Negative charged surface: 275.652	Volume: 360.125
Hydrophobic surface: 482.09	Hydrophilic surface: 120.927

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

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Ions/Tautomers related molecules: no related molecules available.