MMsINC Database Search


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MMsINC code: MMs03024862

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)CCCC)c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C15H20N2O2/c1-2-3-4-15(18)19-12-5-6-14-13(9-12)11(7-8-16)10-17-14/h5-6,9-10,17H,2-4,7-8,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.369 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.96251	SlogP: 2.04787	Reactive groups: 0

Topological Properties
Globularity: 0.0307027	Sterimol/B1: 2.57961	Sterimol/B2: 3.33029	Sterimol/B3: 4.34564
Sterimol/B4: 7.04466	Sterimol/L: 16.2263

Surface and Volume Properties
Accessible surface: 548.904	Positive charged surface: 406.694	Negative charged surface: 136.749	Volume: 271.25
Hydrophobic surface: 366.536	Hydrophilic surface: 182.368

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:

MMs03024861
PUBCHEM-ZINC03622934