MMsINC Database Search


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MMsINC code: MMs00797188

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(N1CCCC1)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H20N2O2/c25-21(20-9-5-7-16-6-1-2-8-19(16)20)23-18-12-10-17(11-13-18)22(26)24-14-3-4-15-24/h1-2,5-13H,3-4,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.132 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.82527	SlogP: 4.3281	Reactive groups: 0

Topological Properties
Globularity: 0.0154127	Sterimol/B1: 2.5553	Sterimol/B2: 2.57773	Sterimol/B3: 3.1163
Sterimol/B4: 7.70823	Sterimol/L: 18.0699

Surface and Volume Properties
Accessible surface: 607.758	Positive charged surface: 364.986	Negative charged surface: 231.768	Volume: 336.625
Hydrophobic surface: 544.125	Hydrophilic surface: 63.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.