MMsINC Database Search


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MMsINC code: MMs03683313

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O(CCNC(CC(=O)Nc1ccc(N(C)C)cc1)C(O)=O)C

InChI:

InChI=1/C15H23N3O4/c1-18(2)12-6-4-11(5-7-12)17-14(19)10-13(15(20)21)16-8-9-22-3/h4-7,13,16H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1325 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.30172	SlogP: 0.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0833787	Sterimol/B1: 2.22083	Sterimol/B2: 4.24178	Sterimol/B3: 5.62505
Sterimol/B4: 6.62236	Sterimol/L: 16.1766

Surface and Volume Properties
Accessible surface: 593.545	Positive charged surface: 473.796	Negative charged surface: 119.749	Volume: 303.125
Hydrophobic surface: 462.007	Hydrophilic surface: 131.538

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.