MMsINC Database Search


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MMsINC code: MMs02007722

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c(ccc1\C=C(/C(=O)Nc1cc(OCC)ccc1)\C#N)-c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O3/c1-3-27-20-6-4-5-19(14-20)25-23(26)18(15-24)13-21-11-12-22(28-21)17-9-7-16(2)8-10-17/h4-14H,3H2,1-2H3,(H,25,26)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2363 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.24591	SlogP: 5.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0159247	Sterimol/B1: 2.51361	Sterimol/B2: 3.7724	Sterimol/B3: 4.14956
Sterimol/B4: 6.5459	Sterimol/L: 22.3166

Surface and Volume Properties
Accessible surface: 688.055	Positive charged surface: 396.425	Negative charged surface: 291.631	Volume: 366.875
Hydrophobic surface: 568.413	Hydrophilic surface: 119.642

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.