MMsINC Database Search


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MMsINC code: MMs02663501

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(c1cc(ccc1)C(C(=O)NCc1ncccc1)C)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-16(22(26)24-15-20-12-5-6-13-23-20)18-10-7-11-19(14-18)21(25)17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.069 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.52974	SlogP: 3.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0339623	Sterimol/B1: 2.28199	Sterimol/B2: 2.82673	Sterimol/B3: 5.0382
Sterimol/B4: 5.74783	Sterimol/L: 20.8903

Surface and Volume Properties
Accessible surface: 640.147	Positive charged surface: 382.021	Negative charged surface: 258.126	Volume: 344
Hydrophobic surface: 535.569	Hydrophilic surface: 104.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.