MMsINC Database Search


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MMsINC code: MMs01332595

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccccc1\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C21H16N2O2/c22-13-18(21(23)24)12-16-7-2-4-11-20(16)25-14-17-9-5-8-15-6-1-3-10-19(15)17/h1-12H,14H2,(H2,23,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.113 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.22594	SlogP: 4.07748	Reactive groups: 1

Topological Properties
Globularity: 0.0360053	Sterimol/B1: 3.12396	Sterimol/B2: 3.51747	Sterimol/B3: 5.21932
Sterimol/B4: 6.48479	Sterimol/L: 16.1317

Surface and Volume Properties
Accessible surface: 580.861	Positive charged surface: 311.713	Negative charged surface: 258.323	Volume: 320.25
Hydrophobic surface: 421.967	Hydrophilic surface: 158.894

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.