MMsINC Database Search


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MMsINC code: MMs00095367

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(c1ccc(cc1)C)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H20N2O/c1-3-12-20-16-7-5-4-6-15(16)19-18(20)17(21)14-10-8-13(2)9-11-14/h4-11,17,21H,3,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6315 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.07223	SlogP: 4.19832	Reactive groups: 0

Topological Properties
Globularity: 0.141614	Sterimol/B1: 2.02414	Sterimol/B2: 3.63053	Sterimol/B3: 4.71088
Sterimol/B4: 9.66778	Sterimol/L: 14.1068

Surface and Volume Properties
Accessible surface: 539.686	Positive charged surface: 320.729	Negative charged surface: 218.957	Volume: 291.625
Hydrophobic surface: 461.099	Hydrophilic surface: 78.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.