MMsINC Database Search


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MMsINC code: MMs00075297

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CCC)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-2-7-17(23)22-18(14-8-4-3-5-9-14)16-12-11-15-10-6-13-21-19(15)20(16)24/h3-6,8-13,18,24H,2,7H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6506 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.24985	SlogP: 4.0416	Reactive groups: 0

Topological Properties
Globularity: 0.125583	Sterimol/B1: 2.53078	Sterimol/B2: 3.79512	Sterimol/B3: 4.43288
Sterimol/B4: 8.86523	Sterimol/L: 16.6882

Surface and Volume Properties
Accessible surface: 585.029	Positive charged surface: 371.868	Negative charged surface: 208.184	Volume: 319.375
Hydrophobic surface: 482.552	Hydrophilic surface: 102.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.