MMsINC Database Search


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MMsINC code: MMs00907351

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(C1)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C18H24N2O2/c21-17(19-14-6-2-1-3-7-14)11-10-13-12-18(22)20-16-9-5-4-8-15(13)16/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,19,21)(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2825 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.25472	SlogP: 3.3415	Reactive groups: 0

Topological Properties
Globularity: 0.0776187	Sterimol/B1: 2.45072	Sterimol/B2: 2.79353	Sterimol/B3: 4.98178
Sterimol/B4: 6.72634	Sterimol/L: 17.1376

Surface and Volume Properties
Accessible surface: 565.745	Positive charged surface: 389.299	Negative charged surface: 176.446	Volume: 303.5
Hydrophobic surface: 458.755	Hydrophilic surface: 106.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.