MMsINC Database Search


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MMsINC code: MMs00276803

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CCCn1c2c(nc1CO)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0293 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.82184	SlogP: 3.83892	Reactive groups: 0

Topological Properties
Globularity: 0.0734088	Sterimol/B1: 2.44595	Sterimol/B2: 4.63448	Sterimol/B3: 5.8049
Sterimol/B4: 6.09249	Sterimol/L: 17.2954

Surface and Volume Properties
Accessible surface: 577.908	Positive charged surface: 368.667	Negative charged surface: 209.241	Volume: 302.875
Hydrophobic surface: 489.667	Hydrophilic surface: 88.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.