MMsINC Database Search


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MMsINC code: MMs03019522

Type: Ionized
Formula: C₁₈H₃₀NO+

SMILES:

Oc1cc(ccc1)C1(CC[NH+](C1)CCCCC)CCC

InChI:

InChI=1/C18H29NO/c1-3-5-6-12-19-13-11-18(15-19,10-4-2)16-8-7-9-17(20)14-16/h7-9,14,20H,3-6,10-13,15H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5054 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -3.94826	SlogP: 2.9089	Reactive groups: 0

Topological Properties
Globularity: 0.10289	Sterimol/B1: 3.55254	Sterimol/B2: 3.80566	Sterimol/B3: 4.53501
Sterimol/B4: 6.09865	Sterimol/L: 17.5064

Surface and Volume Properties
Accessible surface: 577.275	Positive charged surface: 443.2	Negative charged surface: 134.075	Volume: 316.125
Hydrophobic surface: 462.865	Hydrophilic surface: 114.41

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:

MMs03019521
PUBCHEM-ZINC03602888