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MMsINC code: MMs02334659

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

Oc1ccc(cc1C[NH+](CC)CC)CCCC

InChI:

InChI=1/C15H25NO/c1-4-7-8-13-9-10-15(17)14(11-13)12-16(5-2)6-3/h9-11,17H,4-8,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6207 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -3.54399	SlogP: 2.42587	Reactive groups: 0

Topological Properties
Globularity: 0.10346	Sterimol/B1: 2.73869	Sterimol/B2: 3.20231	Sterimol/B3: 4.67684
Sterimol/B4: 7.4526	Sterimol/L: 14.0764

Surface and Volume Properties
Accessible surface: 524.512	Positive charged surface: 402.816	Negative charged surface: 121.696	Volume: 273
Hydrophobic surface: 412.7	Hydrophilic surface: 111.812

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

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:

MMs02334658
NCID-ZINC01706285