MMsINC Database Search


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MMsINC code: MMs00776617

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(CC)C(O\N=C(/N)\c1ccc(cc1)C)=O)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-3-16(22-15-7-5-4-6-8-15)18(21)23-20-17(19)14-11-9-13(2)10-12-14/h4-12,16H,3H2,1-2H3,(H2,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.94 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.00795	SlogP: 3.01612	Reactive groups: 0

Topological Properties
Globularity: 0.0392196	Sterimol/B1: 2.27882	Sterimol/B2: 2.59549	Sterimol/B3: 5.01924
Sterimol/B4: 6.06327	Sterimol/L: 18.998

Surface and Volume Properties
Accessible surface: 596.756	Positive charged surface: 355.228	Negative charged surface: 241.528	Volume: 307.75
Hydrophobic surface: 470.354	Hydrophilic surface: 126.402

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.