MMsINC Database Search


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MMsINC code: MMs00268897

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCCCc1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O3/c1-22-16-12-6-5-11-15(16)18(23)17(20(22)25)19(24)21-13-7-10-14-8-3-2-4-9-14/h2-6,8-9,11-12,23H,7,10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9091 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.99658	SlogP: 2.68107	Reactive groups: 0

Topological Properties
Globularity: 0.0635385	Sterimol/B1: 2.25275	Sterimol/B2: 3.09592	Sterimol/B3: 5.13893
Sterimol/B4: 7.42286	Sterimol/L: 18.3328

Surface and Volume Properties
Accessible surface: 607.805	Positive charged surface: 378.149	Negative charged surface: 229.656	Volume: 327.5
Hydrophobic surface: 501.547	Hydrophilic surface: 106.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.