MMsINC Database Search


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MMsINC code: MMs00695718

Type: Ionized
Formula: C₁₈H₂₇N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+](CCCC)CC)C

InChI:

InChI=1/C18H26N2O/c1-5-7-10-20(6-2)12-16-14(4)19-17-9-8-13(3)11-15(17)18(16)21/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0932 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -3.61725	SlogP: 3.02854	Reactive groups: 0

Topological Properties
Globularity: 0.247018	Sterimol/B1: 2.03737	Sterimol/B2: 2.68643	Sterimol/B3: 6.23742
Sterimol/B4: 9.4226	Sterimol/L: 13.045

Surface and Volume Properties
Accessible surface: 579.651	Positive charged surface: 421.133	Negative charged surface: 153.696	Volume: 317.125
Hydrophobic surface: 495.473	Hydrophilic surface: 84.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00695717
CHEMBRIDGE-ZINC01766121