MMsINC Database Search


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MMsINC code: MMs01685727

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C21H22N2O3/c1-25-16-8-9-17-15(14-26-20(17)13-16)12-21(24)22-18-6-2-3-7-19(18)23-10-4-5-11-23/h2-3,6-9,13-14H,4-5,10-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.241 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.39184	SlogP: 4.22277	Reactive groups: 0

Topological Properties
Globularity: 0.122065	Sterimol/B1: 2.40742	Sterimol/B2: 3.87863	Sterimol/B3: 5.20746
Sterimol/B4: 7.72341	Sterimol/L: 16.8879

Surface and Volume Properties
Accessible surface: 633.142	Positive charged surface: 435.575	Negative charged surface: 193.731	Volume: 343.625
Hydrophobic surface: 566.306	Hydrophilic surface: 66.836

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.