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MMsINC code: MMs03621451

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

O(C(=O)C(NC(=O)NCCCN(C)C)Cc1ccccc1)C

InChI:

InChI=1/C16H25N3O3/c1-19(2)11-7-10-17-16(21)18-14(15(20)22-3)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,17,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9581 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -1.94153	SlogP: 1.02157	Reactive groups: 1

Topological Properties
Globularity: 0.0618076	Sterimol/B1: 2.26585	Sterimol/B2: 4.56864	Sterimol/B3: 5.89433
Sterimol/B4: 7.08088	Sterimol/L: 15.8707

Surface and Volume Properties
Accessible surface: 620.916	Positive charged surface: 479.973	Negative charged surface: 140.943	Volume: 315.875
Hydrophobic surface: 535.289	Hydrophilic surface: 85.627

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

MMs03621452
PUBCHEM-ZINC06226422