MMsINC Database Search


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MMsINC code: MMs00297532

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1c2c(cccc2N2CC(CCC2)C(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O3/c21-20(25)12-5-4-10-22(11-12)16-9-3-8-15-17(16)19(24)14-7-2-1-6-13(14)18(15)23/h1-3,6-9,12H,4-5,10-11H2,(H2,21,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.952 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.39983	SlogP: 2.1637	Reactive groups: 0

Topological Properties
Globularity: 0.103694	Sterimol/B1: 3.46494	Sterimol/B2: 4.03118	Sterimol/B3: 4.59697
Sterimol/B4: 7.89466	Sterimol/L: 15.2281

Surface and Volume Properties
Accessible surface: 549.887	Positive charged surface: 340.024	Negative charged surface: 209.863	Volume: 313
Hydrophobic surface: 391.302	Hydrophilic surface: 158.585

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.