MMsINC Database Search


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MMsINC code: MMs03402682

Type: Neutral
Formula: C₁₄H₂₅N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(C)C)C

InChI:

InChI=1/C14H25N3O4/c1-8(2)11(15)13(19)17-6-4-10(5-7-17)12(18)16-9(3)14(20)21/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6546 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -0.88371	SlogP: -0.2024	Reactive groups: 0

Topological Properties
Globularity: 0.0863316	Sterimol/B1: 2.73105	Sterimol/B2: 3.16739	Sterimol/B3: 4.40751
Sterimol/B4: 6.40173	Sterimol/L: 15.8496

Surface and Volume Properties
Accessible surface: 535.981	Positive charged surface: 383.566	Negative charged surface: 152.416	Volume: 288.125
Hydrophobic surface: 281.792	Hydrophilic surface: 254.189

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.