MMsINC Database Search


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MMsINC code: MMs02009543

Type: Neutral
Formula: C₁₆H₂₅N₃O₄

SMILES:

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

InChI:

InChI=1/C16H25N3O4/c1-19(2)13-7-5-12(6-8-13)18-15(20)11-14(16(21)22)17-9-4-10-23-3/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.258 kcal/mol

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -1.50349	SlogP: 1.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0244859	Sterimol/B1: 2.86307	Sterimol/B2: 2.91196	Sterimol/B3: 3.66435
Sterimol/B4: 9.20975	Sterimol/L: 17.0862

Surface and Volume Properties
Accessible surface: 622.389	Positive charged surface: 495.058	Negative charged surface: 127.332	Volume: 322.5
Hydrophobic surface: 483.009	Hydrophilic surface: 139.38

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.