MMsINC Database Search


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MMsINC code: MMs00073400

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(N(CC)CC)c1c2CCCCc2nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8937 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.75679	SlogP: 3.59554	Reactive groups: 0

Topological Properties
Globularity: 0.174883	Sterimol/B1: 3.30782	Sterimol/B2: 3.47558	Sterimol/B3: 5.11057
Sterimol/B4: 8.14484	Sterimol/L: 12.8048

Surface and Volume Properties
Accessible surface: 499.754	Positive charged surface: 336.701	Negative charged surface: 160.346	Volume: 293.375
Hydrophobic surface: 425.193	Hydrophilic surface: 74.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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.