MMsINC Database Search


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MMsINC code: MMs02856015

Type: Ionized
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C(=O)c1ccc(NCCC)cc1)CC(O)C[NH+]1CCCC1

InChI:

InChI=1/C17H26N2O3/c1-2-9-18-15-7-5-14(6-8-15)17(21)22-13-16(20)12-19-10-3-4-11-19/h5-8,16,18,20H,2-4,9-13H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6395 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.31539	SlogP: 0.7049	Reactive groups: 0

Topological Properties
Globularity: 0.0202963	Sterimol/B1: 2.05825	Sterimol/B2: 3.32245	Sterimol/B3: 3.33141
Sterimol/B4: 7.73638	Sterimol/L: 20.3978

Surface and Volume Properties
Accessible surface: 624.63	Positive charged surface: 474.882	Negative charged surface: 149.748	Volume: 321
Hydrophobic surface: 493.566	Hydrophilic surface: 131.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02856014
PUBCHEM-ZINC02020724