MMsINC Database Search


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MMsINC code: MMs00485100

Type: Neutral
Formula: C₁₂H₂₁N₃O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)C1NCCC1)C(C)C

InChI:

InChI=1/C12H21N3O4/c1-7(2)10(12(19)14-6-9(16)17)15-11(18)8-4-3-5-13-8/h7-8,10,13H,3-6H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8341 kcal/mol

Physical Properties
Molecular Weight: 271.317 g/mol	logS: -0.98159	SlogP: -0.92	Reactive groups: 0

Topological Properties
Globularity: 0.066374	Sterimol/B1: 2.52467	Sterimol/B2: 2.58023	Sterimol/B3: 4.03996
Sterimol/B4: 6.54431	Sterimol/L: 16.3011

Surface and Volume Properties
Accessible surface: 510.199	Positive charged surface: 361.972	Negative charged surface: 148.227	Volume: 258.375
Hydrophobic surface: 285.12	Hydrophilic surface: 225.079

Pharmacophoric Properties
Hydrogen bond donors: 5	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.