MMsINC Database Search


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MMsINC code: MMs03297036

Type: Ionized
Formula: C₁₈H₃₂NO+

SMILES:

Oc1c(cc(cc1C)C(CCCCCC)C)C[NH+](C)C

InChI:

InChI=1/C18H31NO/c1-6-7-8-9-10-14(2)16-11-15(3)18(20)17(12-16)13-19(4)5/h11-12,14,20H,6-10,13H2,1-5H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5948 kcal/mol

Physical Properties
Molecular Weight: 278.46 g/mol	logS: -5.11092	SlogP: 3.68542	Reactive groups: 0

Topological Properties
Globularity: 0.0717364	Sterimol/B1: 2.93834	Sterimol/B2: 3.58941	Sterimol/B3: 5.2535
Sterimol/B4: 6.49119	Sterimol/L: 19.0129

Surface and Volume Properties
Accessible surface: 620.258	Positive charged surface: 510.584	Negative charged surface: 109.674	Volume: 327.875
Hydrophobic surface: 512.012	Hydrophilic surface: 108.246

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

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:

MMs03297035
PUBCHEM-ZINC05524148