MMsINC Database Search


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MMsINC code: MMs03253450

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C12CCCCC2)C

InChI:

InChI=1/C18H22N2O/c1-13(21)20-12-9-15-14-7-3-4-8-16(14)19-17(15)18(20)10-5-2-6-11-18/h3-4,7-8,19H,2,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.257 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.53021	SlogP: 4.04337	Reactive groups: 0

Topological Properties
Globularity: 0.111274	Sterimol/B1: 2.48084	Sterimol/B2: 3.22786	Sterimol/B3: 4.37256
Sterimol/B4: 6.63253	Sterimol/L: 13.5244

Surface and Volume Properties
Accessible surface: 493.497	Positive charged surface: 330.328	Negative charged surface: 157.196	Volume: 285
Hydrophobic surface: 459.898	Hydrophilic surface: 33.599

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.