MMsINC Database Search


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MMsINC code: MMs02698775

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N2O3/c1-12(2)13-5-9-16(10-6-13)23-11-17(21)20-15-7-3-14(4-8-15)18(19)22/h3-10,12H,11H2,1-2H3,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.61 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.18817	SlogP: 2.9264	Reactive groups: 0

Topological Properties
Globularity: 0.0205116	Sterimol/B1: 2.09586	Sterimol/B2: 3.96638	Sterimol/B3: 4.3664
Sterimol/B4: 4.84058	Sterimol/L: 19.9962

Surface and Volume Properties
Accessible surface: 592.777	Positive charged surface: 370.401	Negative charged surface: 222.377	Volume: 309.5
Hydrophobic surface: 393.558	Hydrophilic surface: 199.219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.