MMsINC Database Search


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MMsINC code: MMs01384948

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC1CCCCC1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H24N2O/c21-18(20-15-8-2-1-3-9-15)12-6-7-14-13-19-17-11-5-4-10-16(14)17/h4-5,10-11,13,15,19H,1-3,6-9,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8156 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.43721	SlogP: 3.93947	Reactive groups: 0

Topological Properties
Globularity: 0.058415	Sterimol/B1: 2.55246	Sterimol/B2: 3.5945	Sterimol/B3: 3.77447
Sterimol/B4: 6.87723	Sterimol/L: 17.6068

Surface and Volume Properties
Accessible surface: 580.093	Positive charged surface: 406.052	Negative charged surface: 169.321	Volume: 299.5
Hydrophobic surface: 492.431	Hydrophilic surface: 87.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.