MMsINC Database Search


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MMsINC code: MMs00040006

Type: Neutral
Formula: C₁₄H₂₂N₂O₄

SMILES:

O(C(=O)C1N(CCC1NC(=O)C1CCCC1)C(=O)C)C

InChI:

InChI=1/C14H22N2O4/c1-9(17)16-8-7-11(12(16)14(19)20-2)15-13(18)10-5-3-4-6-10/h10-12H,3-8H2,1-2H3,(H,15,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1091 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -1.93513	SlogP: 0.4552	Reactive groups: 0

Topological Properties
Globularity: 0.0836165	Sterimol/B1: 2.38926	Sterimol/B2: 2.9842	Sterimol/B3: 3.99262
Sterimol/B4: 8.14257	Sterimol/L: 14.9619

Surface and Volume Properties
Accessible surface: 541.101	Positive charged surface: 405.164	Negative charged surface: 135.937	Volume: 275.375
Hydrophobic surface: 448.307	Hydrophilic surface: 92.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.