MMsINC Database Search


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MMsINC code: MMs02231242

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

Oc1cc(CN2CCCC2)c(O)cc1CN1CCCC1

InChI:

InChI=1/C16H24N2O2/c19-15-10-14(12-18-7-3-4-8-18)16(20)9-13(15)11-17-5-1-2-6-17/h9-10,19-20H,1-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9771 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -1.50864	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0670756	Sterimol/B1: 2.99237	Sterimol/B2: 3.05157	Sterimol/B3: 4.23125
Sterimol/B4: 5.30814	Sterimol/L: 16.6992

Surface and Volume Properties
Accessible surface: 533.108	Positive charged surface: 434.8	Negative charged surface: 98.3078	Volume: 283.625
Hydrophobic surface: 442.943	Hydrophilic surface: 90.165

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

MMs02231243
NCID-ZINC01571034