MMsINC Database Search


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MMsINC code: MMs02852641

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

O(C(C)c1ccccc1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C15H24N2O2/c1-4-17(5-2)12-11-16-15(18)19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5886 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -2.48735	SlogP: 2.9111	Reactive groups: 0

Topological Properties
Globularity: 0.0458418	Sterimol/B1: 2.26529	Sterimol/B2: 2.84096	Sterimol/B3: 3.88
Sterimol/B4: 6.81084	Sterimol/L: 16.908

Surface and Volume Properties
Accessible surface: 565.881	Positive charged surface: 393.48	Negative charged surface: 172.401	Volume: 285.5
Hydrophobic surface: 445.906	Hydrophilic surface: 119.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02852642
PUBCHEM-ZINC02016724