MMsINC Database Search


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MMsINC code: MMs01332619

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccc(cc1)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C21H16N2O2/c22-13-18(21(23)24)12-15-8-10-19(11-9-15)25-14-17-6-3-5-16-4-1-2-7-20(16)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)=106.268 kcal/mol

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

Topological Properties
Globularity: 0.0220612	Sterimol/B1: 2.8729	Sterimol/B2: 3.23803	Sterimol/B3: 3.34057
Sterimol/B4: 6.67573	Sterimol/L: 19.0304

Surface and Volume Properties
Accessible surface: 587.866	Positive charged surface: 315.994	Negative charged surface: 261.503	Volume: 319.125
Hydrophobic surface: 428.7	Hydrophilic surface: 159.166

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.