MMsINC Database Search


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MMsINC code: MMs02298256

Type: Neutral
Formula: C₁₅H₂₄N₂O₃

SMILES:

O(CCC)c1cc(ccc1N)C(OCCNCCC)=O

InChI:

InChI=1/C15H24N2O3/c1-3-7-17-8-10-20-15(18)12-5-6-13(16)14(11-12)19-9-4-2/h5-6,11,17H,3-4,7-10,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4504 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -2.36277	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0325385	Sterimol/B1: 2.6164	Sterimol/B2: 4.2784	Sterimol/B3: 4.8205
Sterimol/B4: 4.982	Sterimol/L: 19.0021

Surface and Volume Properties
Accessible surface: 604.239	Positive charged surface: 461.933	Negative charged surface: 142.305	Volume: 291.75
Hydrophobic surface: 445.996	Hydrophilic surface: 158.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02298257
NCID-ZINC01661099