MMsINC Database Search


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MMsINC code: MMs02839966

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(CC[NH+](CC)CC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H24N2O2/c1-3-17(4-2)12-13-19-15(18)16-11-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4626 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.19722	SlogP: 0.87997	Reactive groups: 0

Topological Properties
Globularity: 0.0447303	Sterimol/B1: 2.26394	Sterimol/B2: 2.44292	Sterimol/B3: 4.70866
Sterimol/B4: 5.88787	Sterimol/L: 17.6332

Surface and Volume Properties
Accessible surface: 571.995	Positive charged surface: 417.088	Negative charged surface: 154.908	Volume: 289.625
Hydrophobic surface: 451.873	Hydrophilic surface: 120.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02839965
PUBCHEM-ZINC01997239