MMsINC Database Search


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MMsINC code: MMs00455940

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(NC(=O)N)C(C)C)cc1)CC

InChI:

InChI=1/C15H21N3O4/c1-4-22-14(20)10-5-7-11(8-6-10)17-13(19)12(9(2)3)18-15(16)21/h5-9,12H,4H2,1-3H3,(H,17,19)(H3,16,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0094 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -3.14644	SlogP: 1.4947	Reactive groups: 0

Topological Properties
Globularity: 0.0603534	Sterimol/B1: 2.65201	Sterimol/B2: 3.4008	Sterimol/B3: 4.61972
Sterimol/B4: 5.52032	Sterimol/L: 17.6329

Surface and Volume Properties
Accessible surface: 574.628	Positive charged surface: 382.048	Negative charged surface: 192.581	Volume: 294.5
Hydrophobic surface: 336.711	Hydrophilic surface: 237.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.