MMsINC Database Search


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MMsINC code: MMs00257008

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1NCCO)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.896 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.15416	SlogP: 2.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0254234	Sterimol/B1: 2.22177	Sterimol/B2: 2.76367	Sterimol/B3: 2.84845
Sterimol/B4: 9.59596	Sterimol/L: 16.4239

Surface and Volume Properties
Accessible surface: 561.303	Positive charged surface: 393.35	Negative charged surface: 153.034	Volume: 297.875
Hydrophobic surface: 433.029	Hydrophilic surface: 128.274

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.