MMsINC Database Search


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MMsINC code: MMs01224747

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1cc(ccc1)C)c1cc(ccc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C18H18N2O3/c1-12-5-3-6-13(9-12)11-23-15-8-4-7-14(10-15)18(2)16(21)19-17(22)20-18/h3-10H,11H2,1-2H3,(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)=59.284 kcal/mol

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

Topological Properties
Globularity: 0.0928506	Sterimol/B1: 2.57271	Sterimol/B2: 3.53822	Sterimol/B3: 5.05595
Sterimol/B4: 6.38022	Sterimol/L: 15.5595

Surface and Volume Properties
Accessible surface: 564.027	Positive charged surface: 320.979	Negative charged surface: 243.047	Volume: 296.5
Hydrophobic surface: 398.617	Hydrophilic surface: 165.41

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.