MMsINC Database Search


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MMsINC code: MMs01894869

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(CN1CC(CCC1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H24N2O/c1-13-7-6-10-20(11-13)12-17(21)18-14(2)19(3)16-9-5-4-8-15(16)18/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6439 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.0409	SlogP: 3.76052	Reactive groups: 0

Topological Properties
Globularity: 0.0412186	Sterimol/B1: 1.969	Sterimol/B2: 2.64573	Sterimol/B3: 3.73883
Sterimol/B4: 8.55117	Sterimol/L: 15.383

Surface and Volume Properties
Accessible surface: 546.607	Positive charged surface: 387.737	Negative charged surface: 153.334	Volume: 301.125
Hydrophobic surface: 499.693	Hydrophilic surface: 46.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01894870
IBS-ZINC04808891