MMsINC Database Search


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MMsINC code: MMs02111184

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)C(NCCc1c2c([nH]c1)cccc2)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-14-6-8-15(9-7-14)20(24)12-19(21(25)26)22-11-10-16-13-23-18-5-3-2-4-17(16)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1512 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.92768	SlogP: 3.33459	Reactive groups: 0

Topological Properties
Globularity: 0.0247316	Sterimol/B1: 2.88349	Sterimol/B2: 3.55925	Sterimol/B3: 3.66309
Sterimol/B4: 7.01333	Sterimol/L: 20.094

Surface and Volume Properties
Accessible surface: 639.299	Positive charged surface: 387.554	Negative charged surface: 247.049	Volume: 346.5
Hydrophobic surface: 476.468	Hydrophilic surface: 162.831

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.