MMsINC Database Search


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MMsINC code: MMs00634674

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1c2CCCCc2c2cc(OCC(=O)Nc3ncc(cc3)C)ccc12

InChI:

InChI=1/C20H20N2O3/c1-13-6-9-19(21-11-13)22-20(23)12-24-14-7-8-18-16(10-14)15-4-2-3-5-17(15)25-18/h6-11H,2-5,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8123 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.17942	SlogP: 4.03246	Reactive groups: 0

Topological Properties
Globularity: 0.00802892	Sterimol/B1: 2.78494	Sterimol/B2: 2.8717	Sterimol/B3: 3.06629
Sterimol/B4: 6.71138	Sterimol/L: 20.8366

Surface and Volume Properties
Accessible surface: 624.404	Positive charged surface: 431.845	Negative charged surface: 186.887	Volume: 324.5
Hydrophobic surface: 540.341	Hydrophilic surface: 84.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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.