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MMsINC code: MMs02334773

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

OC(C([NH+](C)C)C)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C19H25NO/c1-13(20(2)3)19(21)18-12-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-13,19,21H,4-5,8-9H2,1-3H3/p+1/t13-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5161 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -5.11073	SlogP: 2.38044	Reactive groups: 0

Topological Properties
Globularity: 0.109917	Sterimol/B1: 2.3511	Sterimol/B2: 5.22278	Sterimol/B3: 5.58458
Sterimol/B4: 5.97685	Sterimol/L: 14.6359

Surface and Volume Properties
Accessible surface: 537.822	Positive charged surface: 413.864	Negative charged surface: 116.485	Volume: 312.25
Hydrophobic surface: 445.716	Hydrophilic surface: 92.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02334772
NCID-ZINC01706355