MMsINC Database Search


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MMsINC code: MMs02855758

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O(Cc1c(cccc1C)C)C(=O)NCCN1CCCC1

InChI:

InChI=1/C16H24N2O2/c1-13-6-5-7-14(2)15(13)12-20-16(19)17-8-11-18-9-3-4-10-18/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7774 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.00594	SlogP: 2.89184	Reactive groups: 0

Topological Properties
Globularity: 0.0462924	Sterimol/B1: 2.17593	Sterimol/B2: 3.0615	Sterimol/B3: 4.04479
Sterimol/B4: 7.13471	Sterimol/L: 17.6981

Surface and Volume Properties
Accessible surface: 571.717	Positive charged surface: 410.596	Negative charged surface: 161.121	Volume: 291.25
Hydrophobic surface: 504.424	Hydrophilic surface: 67.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02855759
PUBCHEM-ZINC02020372