MMsINC Database Search


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MMsINC code: MMs03334494

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O1CC([NH+](CCC)CCC)Cc2c1c(O)ccc2

InChI:

InChI=1/C15H23NO2/c1-3-8-16(9-4-2)13-10-12-6-5-7-14(17)15(12)18-11-13/h5-7,13,17H,3-4,8-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3161 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.18864	SlogP: 1.40057	Reactive groups: 0

Topological Properties
Globularity: 0.157388	Sterimol/B1: 2.20506	Sterimol/B2: 3.63457	Sterimol/B3: 4.23628
Sterimol/B4: 8.77	Sterimol/L: 13.5541

Surface and Volume Properties
Accessible surface: 515.34	Positive charged surface: 373.351	Negative charged surface: 141.989	Volume: 271.375
Hydrophobic surface: 415.737	Hydrophilic surface: 99.603

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

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Parent related molecule:

MMs03334493
PUBCHEM-ZINC05647678