MMsINC Database Search


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MMsINC code: MMs01733688

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-12(2)23-15-10-8-14(9-11-15)18(13-6-4-3-5-7-13)16(21)19-17(22)20-18/h3-12H,1-2H3,(H2,19,20,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.519 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.38108	SlogP: 2.8683	Reactive groups: 0

Topological Properties
Globularity: 0.127331	Sterimol/B1: 3.83346	Sterimol/B2: 4.3989	Sterimol/B3: 5.19219
Sterimol/B4: 5.72173	Sterimol/L: 14.0295

Surface and Volume Properties
Accessible surface: 542.933	Positive charged surface: 308.407	Negative charged surface: 234.526	Volume: 297.875
Hydrophobic surface: 370.048	Hydrophilic surface: 172.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.