MMsINC Database Search


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MMsINC code: MMs02945163

Type: Ionized
Formula: C₁₉H₃₂N₂O₂+2

SMILES:

O(CCCC[NH+]1CC[NH+](CC1)CC)c1ccccc1C(=O)CC

InChI:

InChI=1/C19H30N2O2/c1-3-18(22)17-9-5-6-10-19(17)23-16-8-7-11-21-14-12-20(4-2)13-15-21/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.434 kcal/mol

Physical Properties
Molecular Weight: 320.477 g/mol	logS: -2.57589	SlogP: 0.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0615028	Sterimol/B1: 2.23319	Sterimol/B2: 3.8594	Sterimol/B3: 4.4704
Sterimol/B4: 8.91205	Sterimol/L: 19.0932

Surface and Volume Properties
Accessible surface: 652.551	Positive charged surface: 511.367	Negative charged surface: 141.184	Volume: 353.25
Hydrophobic surface: 534.288	Hydrophilic surface: 118.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02945162
PUBCHEM-ZINC02862843