MMsINC Database Search


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MMsINC code: MMs01047566

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC1CCCC1)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C18H24N2O/c1-2-20-13-14(16-9-5-6-10-17(16)20)11-12-18(21)19-15-7-3-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.699 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -2.94144	SlogP: 3.91897	Reactive groups: 0

Topological Properties
Globularity: 0.0410036	Sterimol/B1: 2.15848	Sterimol/B2: 3.3124	Sterimol/B3: 3.69046
Sterimol/B4: 7.90229	Sterimol/L: 16.8726

Surface and Volume Properties
Accessible surface: 574.337	Positive charged surface: 406.576	Negative charged surface: 162.943	Volume: 305
Hydrophobic surface: 502.18	Hydrophilic surface: 72.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.