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MMsINC code: MMs03034111

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

Oc1ccc(cc1)CC([NH2+]CCCc1ccccc1)C

InChI:

InChI=1/C18H23NO/c1-15(14-17-9-11-18(20)12-10-17)19-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,19-20H,5,8,13-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4224 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.15886	SlogP: 2.51934	Reactive groups: 0

Topological Properties
Globularity: 0.0929173	Sterimol/B1: 1.97462	Sterimol/B2: 3.718	Sterimol/B3: 3.76136
Sterimol/B4: 9.52469	Sterimol/L: 14.3279

Surface and Volume Properties
Accessible surface: 575.371	Positive charged surface: 374.208	Negative charged surface: 201.163	Volume: 300.625
Hydrophobic surface: 495.91	Hydrophilic surface: 79.461

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

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Parent related molecule:

MMs03034110
PUBCHEM-ZINC03651289