MMsINC Database Search


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MMsINC code: MMs03041011

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(CC)c1ccc2c(cccc2)c1C(O)CN1CCNCC1

InChI:

InChI=1/C18H24N2O2/c1-2-22-17-8-7-14-5-3-4-6-15(14)18(17)16(21)13-20-11-9-19-10-12-20/h3-8,16,19,21H,2,9-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.379 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.22504	SlogP: 2.2726	Reactive groups: 0

Topological Properties
Globularity: 0.0643868	Sterimol/B1: 2.45072	Sterimol/B2: 3.24758	Sterimol/B3: 3.78775
Sterimol/B4: 10.7212	Sterimol/L: 14.1878

Surface and Volume Properties
Accessible surface: 554.861	Positive charged surface: 392.972	Negative charged surface: 151.919	Volume: 306
Hydrophobic surface: 470.132	Hydrophilic surface: 84.729

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

MMs03041012
PUBCHEM-ZINC03680373