MMsINC Database Search


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MMsINC code: MMs00907352

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.238 kcal/mol

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

Topological Properties
Globularity: 0.0604948	Sterimol/B1: 2.43719	Sterimol/B2: 3.24502	Sterimol/B3: 3.84108
Sterimol/B4: 7.23421	Sterimol/L: 17.111

Surface and Volume Properties
Accessible surface: 570.081	Positive charged surface: 389.27	Negative charged surface: 180.811	Volume: 304.125
Hydrophobic surface: 462.916	Hydrophilic surface: 107.165

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.