MMsINC Database Search


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MMsINC code: MMs03793262

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

O(CC(O)C(N)CC1CCCCC1)c1ccncc1

InChI:

InChI=1/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5719 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -2.66898	SlogP: 2.119	Reactive groups: 0

Topological Properties
Globularity: 0.0534368	Sterimol/B1: 2.533	Sterimol/B2: 3.11364	Sterimol/B3: 3.97555
Sterimol/B4: 5.18167	Sterimol/L: 17.1569

Surface and Volume Properties
Accessible surface: 529.237	Positive charged surface: 412.894	Negative charged surface: 116.342	Volume: 273.375
Hydrophobic surface: 425.688	Hydrophilic surface: 103.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03793263
PUBCHEM-ZINC06554278