MMsINC Database Search


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MMsINC code: MMs03021547

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

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

InChI:

InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-6-4-11(5-7-13)14(18)15-3/h4-7,10,12,16-17H,8-9H2,1-3H3,(H,15,18)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4197 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.77582	SlogP: -0.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0255047	Sterimol/B1: 2.26868	Sterimol/B2: 2.31283	Sterimol/B3: 4.33825
Sterimol/B4: 5.63814	Sterimol/L: 19.0974

Surface and Volume Properties
Accessible surface: 563.33	Positive charged surface: 420.428	Negative charged surface: 142.902	Volume: 277.625
Hydrophobic surface: 416.61	Hydrophilic surface: 146.72

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:

MMs03021546
PUBCHEM-ZINC03609743