MMsINC Database Search


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MMsINC code: MMs03396531

Type: Neutral
Formula: C₁₅H₂₇N₃O₄

SMILES:

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

InChI:

InChI=1/C15H27N3O4/c1-9(2)8-12(16)14(20)18-6-4-11(5-7-18)13(19)17-10(3)15(21)22/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0534 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -1.71238	SlogP: 0.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0936528	Sterimol/B1: 2.33324	Sterimol/B2: 2.47514	Sterimol/B3: 4.78876
Sterimol/B4: 7.97946	Sterimol/L: 15.5813

Surface and Volume Properties
Accessible surface: 568.364	Positive charged surface: 399.4	Negative charged surface: 168.965	Volume: 309.75
Hydrophobic surface: 304.933	Hydrophilic surface: 263.431

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.