MMsINC Database Search


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MMsINC code: MMs03406491

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

Oc1cc2CCC([NH+](CCC)CCC)Cc2cc1

InChI:

InChI=1/C16H25NO/c1-3-9-17(10-4-2)15-7-5-14-12-16(18)8-6-13(14)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4347 kcal/mol

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

Topological Properties
Globularity: 0.150937	Sterimol/B1: 2.18715	Sterimol/B2: 3.61996	Sterimol/B3: 4.57416
Sterimol/B4: 8.75451	Sterimol/L: 14.1797

Surface and Volume Properties
Accessible surface: 529.825	Positive charged surface: 382.882	Negative charged surface: 146.943	Volume: 279.5
Hydrophobic surface: 429.37	Hydrophilic surface: 100.455

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:

MMs03406490
PUBCHEM-ZINC05833005