MMsINC Database Search


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MMsINC code: MMs00776618

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.141 kcal/mol

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

Topological Properties
Globularity: 0.0418139	Sterimol/B1: 2.31948	Sterimol/B2: 2.64198	Sterimol/B3: 4.99091
Sterimol/B4: 6.43875	Sterimol/L: 18.9246

Surface and Volume Properties
Accessible surface: 594.065	Positive charged surface: 353.254	Negative charged surface: 240.81	Volume: 306.875
Hydrophobic surface: 471.569	Hydrophilic surface: 122.496

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.