MMsINC Database Search


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MMsINC code: MMs00096290

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(c1c2c(ccc1)cccc2)c1n(C)c(nc1)CCC

InChI:

InChI=1/C18H20N2O/c1-3-7-17-19-12-16(20(17)2)18(21)15-11-6-9-13-8-4-5-10-14(13)15/h4-6,8-12,18,21H,3,7H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6845 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.16211	SlogP: 4.06217	Reactive groups: 0

Topological Properties
Globularity: 0.276705	Sterimol/B1: 3.07108	Sterimol/B2: 3.4898	Sterimol/B3: 5.89691
Sterimol/B4: 6.33078	Sterimol/L: 13.093

Surface and Volume Properties
Accessible surface: 517.478	Positive charged surface: 335.796	Negative charged surface: 172.414	Volume: 288
Hydrophobic surface: 439.945	Hydrophilic surface: 77.533

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.