MMsINC Database Search


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MMsINC code: MMs01904246

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(CN1CCC(CC1)C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C18H24N2O/c1-12-6-8-20(9-7-12)11-17(21)18-14(3)19-16-10-13(2)4-5-15(16)18/h4-5,10,12,19H,6-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4804 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.93426	SlogP: 3.69934	Reactive groups: 0

Topological Properties
Globularity: 0.0433678	Sterimol/B1: 2.88195	Sterimol/B2: 3.29196	Sterimol/B3: 3.59845
Sterimol/B4: 7.14693	Sterimol/L: 17.283

Surface and Volume Properties
Accessible surface: 561.322	Positive charged surface: 380.452	Negative charged surface: 175.732	Volume: 300.25
Hydrophobic surface: 485.538	Hydrophilic surface: 75.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01904247
IBS-ZINC04871832