MMsINC Database Search


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MMsINC code: MMs02862380

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

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

InChI:

InChI=1/C15H24N2O3/c1-4-9-16-13-7-5-12(6-8-13)15(19)20-11-14(18)10-17(2)3/h5-8,14,16,18H,4,9-11H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1789 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -1.76301	SlogP: 0.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0214944	Sterimol/B1: 2.26412	Sterimol/B2: 3.11173	Sterimol/B3: 3.24583
Sterimol/B4: 7.329	Sterimol/L: 19.3213

Surface and Volume Properties
Accessible surface: 591.244	Positive charged surface: 463.352	Negative charged surface: 127.892	Volume: 296.25
Hydrophobic surface: 429.722	Hydrophilic surface: 161.522

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:

MMs02862379
PUBCHEM-ZINC02038036