MMsINC Database Search


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MMsINC code: MMs02036158

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H24N2O3/c1-11(18)17-12-5-7-14(8-6-12)20-10-13(19)9-16-15(2,3)4/h5-8,13,16,19H,9-10H2,1-4H3,(H,17,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3365 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.16635	SlogP: 0.7466	Reactive groups: 0

Topological Properties
Globularity: 0.0286078	Sterimol/B1: 3.14416	Sterimol/B2: 3.51837	Sterimol/B3: 3.64796
Sterimol/B4: 4.56662	Sterimol/L: 19.6722

Surface and Volume Properties
Accessible surface: 580.891	Positive charged surface: 402.332	Negative charged surface: 178.559	Volume: 294.125
Hydrophobic surface: 427.155	Hydrophilic surface: 153.736

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

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Parent related molecule:

MMs02036157
IFLAB-ZINC04280291