MMsINC Database Search


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MMsINC code: MMs02124068

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1\C=C\C[NH+](CC)CC

InChI:

InChI=1/C19H28N2O2/c1-3-20(4-2)14-8-12-18-13-9-15-21(18)19(22)23-16-17-10-6-5-7-11-17/h5-8,10-12,18H,3-4,9,13-16H2,1-2H3/p+1/b12-8+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1552 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.08796	SlogP: 2.5349	Reactive groups: 0

Topological Properties
Globularity: 0.0969554	Sterimol/B1: 2.36459	Sterimol/B2: 3.39355	Sterimol/B3: 4.60274
Sterimol/B4: 9.18539	Sterimol/L: 16.815

Surface and Volume Properties
Accessible surface: 632.343	Positive charged surface: 465.842	Negative charged surface: 166.501	Volume: 345.5
Hydrophobic surface: 528.051	Hydrophilic surface: 104.292

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:

MMs02124067
KEYORGANICS-ZINC04108502