MMsINC Database Search


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MMsINC code: MMs00702852

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

Oc1cc(N2C(=O)C(CC2=O)c2c3c(n(c2)CCC)cccc3)ccc1

InChI:

InChI=1/C21H20N2O3/c1-2-10-22-13-18(16-8-3-4-9-19(16)22)17-12-20(25)23(21(17)26)14-6-5-7-15(24)11-14/h3-9,11,13,17,24H,2,10,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2922 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.95392	SlogP: 4.0704	Reactive groups: 0

Topological Properties
Globularity: 0.0783545	Sterimol/B1: 2.23118	Sterimol/B2: 3.22666	Sterimol/B3: 4.33334
Sterimol/B4: 9.56456	Sterimol/L: 15.7991

Surface and Volume Properties
Accessible surface: 615.472	Positive charged surface: 358.994	Negative charged surface: 252.183	Volume: 338.875
Hydrophobic surface: 468.828	Hydrophilic surface: 146.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.