MMsINC Database Search


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MMsINC code: MMs03195648

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H17N3O3/c1-14-3-9-19-20(11-14)26-22(25-19)17(13-24)12-18-8-10-21(29-18)15-4-6-16(7-5-15)23(27)28-2/h3-12H,1-2H3,(H,25,26)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2369 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -7.27304	SlogP: 4.9821	Reactive groups: 0

Topological Properties
Globularity: 0.00193184	Sterimol/B1: 2.37764	Sterimol/B2: 2.51205	Sterimol/B3: 2.52411
Sterimol/B4: 7.4234	Sterimol/L: 23.1119

Surface and Volume Properties
Accessible surface: 673.351	Positive charged surface: 396.549	Negative charged surface: 276.802	Volume: 366.875
Hydrophobic surface: 547.782	Hydrophilic surface: 125.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.