MMsINC Database Search


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MMsINC code: MMs01230550

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O/c1-3-20(4-2)17-12-10-16(11-13-17)19-18(21)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6212 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.99817	SlogP: 3.71397	Reactive groups: 0

Topological Properties
Globularity: 0.0520955	Sterimol/B1: 3.13309	Sterimol/B2: 3.26403	Sterimol/B3: 4.32735
Sterimol/B4: 6.44493	Sterimol/L: 16.7749

Surface and Volume Properties
Accessible surface: 565.013	Positive charged surface: 374.969	Negative charged surface: 190.043	Volume: 300.25
Hydrophobic surface: 470.552	Hydrophilic surface: 94.461

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