MMsINC Database Search


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MMsINC code: MMs01313008

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NCC(=O)Nc2cc(cc(c2)C)C)cc1)C

InChI:

InChI=1/C18H20N2O3/c1-12-8-13(2)10-16(9-12)20-17(21)11-19-15-6-4-14(5-7-15)18(22)23-3/h4-10,19H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.44 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.50734	SlogP: 3.14064	Reactive groups: 0

Topological Properties
Globularity: 0.014504	Sterimol/B1: 2.25028	Sterimol/B2: 2.32679	Sterimol/B3: 3.36333
Sterimol/B4: 6.74124	Sterimol/L: 19.8671

Surface and Volume Properties
Accessible surface: 605.551	Positive charged surface: 402.705	Negative charged surface: 202.846	Volume: 309.25
Hydrophobic surface: 503.254	Hydrophilic surface: 102.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.