MMsINC Database Search


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MMsINC code: MMs00817142

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C17H18N2O3/c1-2-15(21-14-11-7-4-8-12-14)17(20)22-19-16(18)13-9-5-3-6-10-13/h3-12,15H,2H2,1H3,(H2,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.351 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.53403	SlogP: 2.7077	Reactive groups: 0

Topological Properties
Globularity: 0.0478577	Sterimol/B1: 2.2725	Sterimol/B2: 2.59104	Sterimol/B3: 5.02004
Sterimol/B4: 6.29462	Sterimol/L: 17.9667

Surface and Volume Properties
Accessible surface: 566.247	Positive charged surface: 329.541	Negative charged surface: 236.707	Volume: 290.25
Hydrophobic surface: 439.845	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.