MMsINC Database Search


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MMsINC code: MMs00485036

Type: Neutral
Formula: C₁₄H₂₅N₃O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)CC(C)C)C

InChI:

InChI=1/C14H25N3O4/c1-8(2)7-10(15)12(18)16-9(3)13(19)17-6-4-5-11(17)14(20)21/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7478 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -1.9559	SlogP: -0.0599	Reactive groups: 0

Topological Properties
Globularity: 0.0813841	Sterimol/B1: 2.38924	Sterimol/B2: 3.50386	Sterimol/B3: 5.17543
Sterimol/B4: 5.57318	Sterimol/L: 15.3057

Surface and Volume Properties
Accessible surface: 556.039	Positive charged surface: 385.301	Negative charged surface: 170.738	Volume: 293.375
Hydrophobic surface: 310.433	Hydrophilic surface: 245.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.