MMsINC Database Search


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MMsINC code: MMs03210089

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccc(N)cc1C(=O)C

InChI:

InChI=1/C15H24N2O3/c1-10(18)13-7-11(16)5-6-14(13)20-9-12(19)8-17-15(2,3)4/h5-7,12,17,19H,8-9,16H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7119 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -1.99005	SlogP: 0.573	Reactive groups: 0

Topological Properties
Globularity: 0.0759877	Sterimol/B1: 2.27515	Sterimol/B2: 3.23315	Sterimol/B3: 4.3151
Sterimol/B4: 7.5948	Sterimol/L: 15.7162

Surface and Volume Properties
Accessible surface: 550.61	Positive charged surface: 398.748	Negative charged surface: 151.862	Volume: 291.25
Hydrophobic surface: 384.673	Hydrophilic surface: 165.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03210088
PUBCHEM-ZINC05138096