MMsINC Database Search


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MMsINC code: MMs03320890

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(C(c1cc(C)c(cc1)C)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C19H25NO/c1-15-10-11-18(14-16(15)2)19(21-13-12-20(3)4)17-8-6-5-7-9-17/h5-11,14,19H,12-13H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3782 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.09032	SlogP: 2.64944	Reactive groups: 0

Topological Properties
Globularity: 0.139779	Sterimol/B1: 3.04677	Sterimol/B2: 3.67941	Sterimol/B3: 4.9449
Sterimol/B4: 7.79193	Sterimol/L: 14.1559

Surface and Volume Properties
Accessible surface: 565.955	Positive charged surface: 419.031	Negative charged surface: 146.924	Volume: 321.375
Hydrophobic surface: 523.383	Hydrophilic surface: 42.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03320889
PUBCHEM-ZINC05601727