MMsINC Database Search


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MMsINC code: MMs02470120

Type: Neutral
Formula: C₁₅H₂₉N₃O₄

SMILES:

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

InChI:

InChI=1/C15H29N3O4/c1-8(2)6-11(16)14(20)17-10(5)13(19)18-12(15(21)22)7-9(3)4/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4649 kcal/mol

Physical Properties
Molecular Weight: 315.414 g/mol	logS: -3.06893	SlogP: 0.48	Reactive groups: 0

Topological Properties
Globularity: 0.0778851	Sterimol/B1: 2.27227	Sterimol/B2: 5.06431	Sterimol/B3: 5.16915
Sterimol/B4: 5.63367	Sterimol/L: 17.0613

Surface and Volume Properties
Accessible surface: 606.317	Positive charged surface: 408.868	Negative charged surface: 197.448	Volume: 322
Hydrophobic surface: 312.816	Hydrophilic surface: 293.501

Pharmacophoric Properties
Hydrogen bond donors: 5	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.