MMsINC Database Search


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MMsINC code: MMs02884607

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)CN)C(O)=O

InChI:

InChI=1/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4977 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.31169	SlogP: 1.93207	Reactive groups: 0

Topological Properties
Globularity: 0.100929	Sterimol/B1: 3.12682	Sterimol/B2: 3.96623	Sterimol/B3: 4.18619
Sterimol/B4: 7.16154	Sterimol/L: 14.7093

Surface and Volume Properties
Accessible surface: 566.734	Positive charged surface: 377.344	Negative charged surface: 189.39	Volume: 287.75
Hydrophobic surface: 324.92	Hydrophilic surface: 241.814

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.