MMsINC Database Search


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MMsINC code: MMs02125882

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

Oc1c2CC([NH+](CCC)CCC)CCc2ccc1

InChI:

InChI=1/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6443 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -2.37506	SlogP: 1.95434	Reactive groups: 0

Topological Properties
Globularity: 0.188316	Sterimol/B1: 2.12846	Sterimol/B2: 3.53895	Sterimol/B3: 5.03811
Sterimol/B4: 8.64251	Sterimol/L: 13.7273

Surface and Volume Properties
Accessible surface: 527.154	Positive charged surface: 384.066	Negative charged surface: 143.088	Volume: 279.25
Hydrophobic surface: 433.677	Hydrophilic surface: 93.477

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:

MMs02125881
LOPAC-ZINC03870312