MMsINC Database Search


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MMsINC code: MMs02293207

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CCN1CCCCC1

InChI:

InChI=1/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)15-12-13-6-2-3-7-14(13)17-15/h2-3,6-7,12,17H,1,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3781 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.86147	SlogP: 2.8106	Reactive groups: 0

Topological Properties
Globularity: 0.0772855	Sterimol/B1: 3.42434	Sterimol/B2: 3.81484	Sterimol/B3: 4.08012
Sterimol/B4: 5.56253	Sterimol/L: 15.8717

Surface and Volume Properties
Accessible surface: 540.846	Positive charged surface: 372.049	Negative charged surface: 163.233	Volume: 276.375
Hydrophobic surface: 476.143	Hydrophilic surface: 64.703

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

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Ions/Tautomers related molecules

MMs02293208
NCID-ZINC01654519