MMsINC Database Search


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MMsINC code: MMs02842588

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

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

InChI:

InChI=1/C20H25NO2/c1-16(15-21(3)4)20(23-17(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16H,15H2,1-4H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0008 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.81891	SlogP: 2.5854	Reactive groups: 0

Topological Properties
Globularity: 0.513241	Sterimol/B1: 2.02967	Sterimol/B2: 5.04389	Sterimol/B3: 6.1883
Sterimol/B4: 9.10224	Sterimol/L: 13.2731

Surface and Volume Properties
Accessible surface: 566.833	Positive charged surface: 384.095	Negative charged surface: 182.738	Volume: 340.875
Hydrophobic surface: 489.298	Hydrophilic surface: 77.535

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:

MMs02842587
PUBCHEM-ZINC02000253