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MMsINC code: MMs02825796

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

Oc1cc2CC([NH+](CCC)CCC)Cc3c2c(c1)ccc3

InChI:

InChI=1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1352 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.05117	SlogP: 2.71744	Reactive groups: 0

Topological Properties
Globularity: 0.224682	Sterimol/B1: 2.2952	Sterimol/B2: 3.02549	Sterimol/B3: 6.00138
Sterimol/B4: 8.14894	Sterimol/L: 13.7961

Surface and Volume Properties
Accessible surface: 562.504	Positive charged surface: 381.272	Negative charged surface: 170.345	Volume: 311.625
Hydrophobic surface: 466.749	Hydrophilic surface: 95.755

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:

MMs02825795
PUBCHEM-ZINC01851382