MMsINC Database Search


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MMsINC code: MMs03299044

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(NC(C)c1ccccc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2O/c1-14(15-7-3-2-4-8-15)19-18(21)20-12-11-16-9-5-6-10-17(16)13-20/h2-10,14H,11-13H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5027 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.54522	SlogP: 3.87737	Reactive groups: 0

Topological Properties
Globularity: 0.0740622	Sterimol/B1: 1.98243	Sterimol/B2: 3.07967	Sterimol/B3: 5.49947
Sterimol/B4: 6.41545	Sterimol/L: 15.6771

Surface and Volume Properties
Accessible surface: 541.877	Positive charged surface: 332.369	Negative charged surface: 209.508	Volume: 288.375
Hydrophobic surface: 487.239	Hydrophilic surface: 54.638

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