MMsINC Database Search


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MMsINC code: MMs02502587

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OCCCCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C18H20N2O/c21-13-7-1-6-12-19-18-14-8-2-4-10-16(14)20-17-11-5-3-9-15(17)18/h2-5,8-11,21H,1,6-7,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.711 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.01933	SlogP: 3.9625	Reactive groups: 0

Topological Properties
Globularity: 0.0485328	Sterimol/B1: 2.42602	Sterimol/B2: 2.89462	Sterimol/B3: 3.27225
Sterimol/B4: 9.64046	Sterimol/L: 15.6943

Surface and Volume Properties
Accessible surface: 544.397	Positive charged surface: 362.18	Negative charged surface: 175.066	Volume: 290.875
Hydrophobic surface: 447.109	Hydrophilic surface: 97.288

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