MMsINC Database Search


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MMsINC code: MMs02307252

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

OC(C(C[NH+](CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H25NO/c1-3-20(4-2)15-18(16-11-7-5-8-12-16)19(21)17-13-9-6-10-14-17/h5-14,18-19,21H,3-4,15H2,1-2H3/p+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2265 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.38775	SlogP: 2.524	Reactive groups: 0

Topological Properties
Globularity: 0.25312	Sterimol/B1: 2.93979	Sterimol/B2: 4.86035	Sterimol/B3: 5.33766
Sterimol/B4: 6.00218	Sterimol/L: 13.8007

Surface and Volume Properties
Accessible surface: 540.531	Positive charged surface: 380.134	Negative charged surface: 160.397	Volume: 321.125
Hydrophobic surface: 455.817	Hydrophilic surface: 84.714

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:

MMs02307251
NCID-ZINC01671249