MMsINC Database Search


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MMsINC code: MMs03021530

Type: Ionized
Formula: C₂₄H₃₆NO₂+

SMILES:

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

InChI:

InChI=1/C24H35NO2/c1-5-25(6-2)17-23(19-27-18-20(3)4)24(26,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23,26H,5-6,17-19H2,1-4H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0911 kcal/mol

Physical Properties
Molecular Weight: 370.557 g/mol	logS: -4.40144	SlogP: 3.4475	Reactive groups: 0

Topological Properties
Globularity: 0.187635	Sterimol/B1: 2.14018	Sterimol/B2: 3.02158	Sterimol/B3: 6.88098
Sterimol/B4: 8.70442	Sterimol/L: 14.1855

Surface and Volume Properties
Accessible surface: 665.453	Positive charged surface: 459.59	Negative charged surface: 205.862	Volume: 417.875
Hydrophobic surface: 568.979	Hydrophilic surface: 96.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03021529
PUBCHEM-ZINC03609694