MMsINC Database Search


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MMsINC code: MMs00711441

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccccc1C(=O)NCC=C

InChI:

InChI=1/C21H18N2O2/c1-2-14-22-20(24)17-11-5-6-12-18(17)21(25)23-19-13-7-9-15-8-3-4-10-16(15)19/h2-13H,1,14H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.216 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.87511	SlogP: 4.0079	Reactive groups: 0

Topological Properties
Globularity: 0.0241087	Sterimol/B1: 2.97834	Sterimol/B2: 3.04007	Sterimol/B3: 3.16385
Sterimol/B4: 8.75947	Sterimol/L: 17.8294

Surface and Volume Properties
Accessible surface: 599.506	Positive charged surface: 330.589	Negative charged surface: 259.05	Volume: 327.375
Hydrophobic surface: 486.336	Hydrophilic surface: 113.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.