MMsINC Database Search


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MMsINC code: MMs01272809

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C(NCC(=O)Nc1cc2c(cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2/c1-14-6-8-16(9-7-14)20(24)21-13-19(23)22-18-11-10-15-4-2-3-5-17(15)12-18/h2-12H,13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6832 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.87924	SlogP: 3.51672	Reactive groups: 0

Topological Properties
Globularity: 0.0143528	Sterimol/B1: 2.51964	Sterimol/B2: 3.21856	Sterimol/B3: 3.23438
Sterimol/B4: 6.49487	Sterimol/L: 18.8959

Surface and Volume Properties
Accessible surface: 595.948	Positive charged surface: 338.253	Negative charged surface: 248.058	Volume: 312.75
Hydrophobic surface: 503.078	Hydrophilic surface: 92.87

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.