MMsINC Database Search


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MMsINC code: MMs03396090

Type: Neutral
Formula: C₁₃H₂₁N₃O₄

SMILES:

OC(=O)CNC(=O)C1CCN(CC1)C(=O)C1NCCC1

InChI:

InChI=1/C13H21N3O4/c17-11(18)8-15-12(19)9-3-6-16(7-4-9)13(20)10-2-1-5-14-10/h9-10,14H,1-8H2,(H,15,19)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.477 kcal/mol

Physical Properties
Molecular Weight: 283.328 g/mol	logS: -0.45371	SlogP: -0.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0639559	Sterimol/B1: 2.52862	Sterimol/B2: 2.52899	Sterimol/B3: 4.47148
Sterimol/B4: 6.5941	Sterimol/L: 16.4275

Surface and Volume Properties
Accessible surface: 514.36	Positive charged surface: 384.16	Negative charged surface: 130.2	Volume: 265.5
Hydrophobic surface: 312.102	Hydrophilic surface: 202.258

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.