MMsINC Database Search


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MMsINC code: MMs02618044

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)c2ccccc2)ccc1)c1ccc(cc1C)C

InChI:

InChI=1/C22H20N2O2/c1-15-11-12-20(16(2)13-15)22(26)24-19-10-6-9-18(14-19)23-21(25)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.799 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.2727	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.0218774	Sterimol/B1: 2.38048	Sterimol/B2: 3.82173	Sterimol/B3: 4.1261
Sterimol/B4: 6.93021	Sterimol/L: 19.8275

Surface and Volume Properties
Accessible surface: 632.802	Positive charged surface: 358.442	Negative charged surface: 274.36	Volume: 343.5
Hydrophobic surface: 570.457	Hydrophilic surface: 62.345

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.