MMsINC Database Search


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MMsINC code: MMs03424187

Type: Neutral
Formula: C₁₅H₂₃N₂O₃+

SMILES:

O(CC(O)C[n+]1c2c([nH]c1CO)cccc2)CCCC

InChI:

InChI=1/C15H22N2O3/c1-2-3-8-20-11-12(19)9-17-14-7-5-4-6-13(14)16-15(17)10-18/h4-7,12,18-19H,2-3,8-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6502 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -2.26134	SlogP: 1.6581	Reactive groups: 0

Topological Properties
Globularity: 0.0497581	Sterimol/B1: 2.18425	Sterimol/B2: 4.3853	Sterimol/B3: 4.96964
Sterimol/B4: 6.4289	Sterimol/L: 17.379

Surface and Volume Properties
Accessible surface: 557.047	Positive charged surface: 420.03	Negative charged surface: 137.018	Volume: 282.75
Hydrophobic surface: 388.822	Hydrophilic surface: 168.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.