MMsINC Database Search


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MMsINC code: MMs01870592

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(N)c(NCCCCCC(OC)=O)cc1)C

InChI:

InChI=1/C15H22N2O4/c1-20-14(18)6-4-3-5-9-17-13-8-7-11(10-12(13)16)15(19)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.266 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.17935	SlogP: 2.2007	Reactive groups: 1

Topological Properties
Globularity: 0.00927755	Sterimol/B1: 2.37758	Sterimol/B2: 2.3782	Sterimol/B3: 3.95609
Sterimol/B4: 5.55272	Sterimol/L: 21.198

Surface and Volume Properties
Accessible surface: 596.676	Positive charged surface: 463.699	Negative charged surface: 132.977	Volume: 289.375
Hydrophobic surface: 444.578	Hydrophilic surface: 152.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.