MMsINC Database Search


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MMsINC code: MMs01289585

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C18H18N2O3/c1-12-3-5-13(6-4-12)11-23-15-9-7-14(8-10-15)18(2)16(21)19-17(22)20-18/h3-10H,11H2,1-2H3,(H2,19,20,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7325 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.52779	SlogP: 3.20652	Reactive groups: 0

Topological Properties
Globularity: 0.0566648	Sterimol/B1: 3.51241	Sterimol/B2: 3.81041	Sterimol/B3: 3.89215
Sterimol/B4: 4.50534	Sterimol/L: 17.783

Surface and Volume Properties
Accessible surface: 566.836	Positive charged surface: 322.694	Negative charged surface: 244.141	Volume: 296
Hydrophobic surface: 403.474	Hydrophilic surface: 163.362

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.