MMsINC Database Search


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MMsINC code: MMs00826610

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C15H22N2O2/c1-13(18)14-5-3-4-6-15(14)19-12-11-17-9-7-16(2)8-10-17/h3-6H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6311 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.66776	SlogP: 0.0983	Reactive groups: 0

Topological Properties
Globularity: 0.181999	Sterimol/B1: 2.25202	Sterimol/B2: 2.3357	Sterimol/B3: 5.57382
Sterimol/B4: 7.61943	Sterimol/L: 13.5125

Surface and Volume Properties
Accessible surface: 493.419	Positive charged surface: 399.502	Negative charged surface: 93.9166	Volume: 277.625
Hydrophobic surface: 461.827	Hydrophilic surface: 31.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00826609
CHEMBRIDGE-ZINC05013858