MMsINC Database Search


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MMsINC code: MMs02853081

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CCC[NH+](C)C

InChI:

InChI=1/C18H24N2O/c1-13-8-9-16-15(12-13)14-6-4-7-17(21)18(14)20(16)11-5-10-19(2)3/h8-9,12H,4-7,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7182 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -2.84337	SlogP: 2.26969	Reactive groups: 0

Topological Properties
Globularity: 0.0639111	Sterimol/B1: 2.50609	Sterimol/B2: 3.14563	Sterimol/B3: 3.68105
Sterimol/B4: 9.23762	Sterimol/L: 15.0405

Surface and Volume Properties
Accessible surface: 556.016	Positive charged surface: 433.397	Negative charged surface: 117.542	Volume: 307.875
Hydrophobic surface: 469.276	Hydrophilic surface: 86.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02853080
PUBCHEM-ZINC02017261