MMsINC Database Search


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MMsINC code: MMs01454115

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C(NCCC(=O)Nc1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c23-19(12-13-21-20(24)16-7-2-1-3-8-16)22-18-11-10-15-6-4-5-9-17(15)14-18/h1-11,14H,12-13H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2947 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.28724	SlogP: 3.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0103926	Sterimol/B1: 2.39799	Sterimol/B2: 3.09916	Sterimol/B3: 4.45958
Sterimol/B4: 4.72727	Sterimol/L: 20.5732

Surface and Volume Properties
Accessible surface: 603.097	Positive charged surface: 341.482	Negative charged surface: 251.119	Volume: 314.125
Hydrophobic surface: 515.604	Hydrophilic surface: 87.493

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.