MMsINC Database Search


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MMsINC code: MMs01741754

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccccc1C(O)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H20N2O2/c1-3-12-20-15-10-6-5-9-14(15)19-18(20)17(21)13-8-4-7-11-16(13)22-2/h4-11,17,21H,3,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6273 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.64869	SlogP: 3.8985	Reactive groups: 0

Topological Properties
Globularity: 0.145132	Sterimol/B1: 1.99347	Sterimol/B2: 3.73133	Sterimol/B3: 3.86381
Sterimol/B4: 9.51421	Sterimol/L: 12.5254

Surface and Volume Properties
Accessible surface: 532.48	Positive charged surface: 343.794	Negative charged surface: 188.686	Volume: 294.75
Hydrophobic surface: 466.933	Hydrophilic surface: 65.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.