MMsINC Database Search


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MMsINC code: MMs00757756

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C24H17N3O2/c25-15-19(23-26-21-12-6-5-11-20(21)24(28)27-23)14-18-10-4-7-13-22(18)29-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,26,27,28)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2216 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -6.67041	SlogP: 4.91258	Reactive groups: 0

Topological Properties
Globularity: 0.0705684	Sterimol/B1: 2.55381	Sterimol/B2: 3.57788	Sterimol/B3: 3.95042
Sterimol/B4: 11.3833	Sterimol/L: 14.3192

Surface and Volume Properties
Accessible surface: 667.208	Positive charged surface: 357.396	Negative charged surface: 309.813	Volume: 365
Hydrophobic surface: 534.982	Hydrophilic surface: 132.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.