MMsINC Database Search


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MMsINC code: MMs00228168

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccc(NCC(O)Cn2c3c(cccc3)cc2)cc1

InChI:

InChI=1/C18H20N2O2/c1-22-17-8-6-15(7-9-17)19-12-16(21)13-20-11-10-14-4-2-3-5-18(14)20/h2-11,16,19,21H,12-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9028 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.00743	SlogP: 3.3893	Reactive groups: 0

Topological Properties
Globularity: 0.059566	Sterimol/B1: 2.18177	Sterimol/B2: 4.5018	Sterimol/B3: 5.01231
Sterimol/B4: 5.3807	Sterimol/L: 18.6731

Surface and Volume Properties
Accessible surface: 572.258	Positive charged surface: 369.712	Negative charged surface: 196.625	Volume: 298.5
Hydrophobic surface: 496.534	Hydrophilic surface: 75.724

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