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MMsINC code: MMs01975211

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C)c1cc2c(NC(C)=C(CN3CCCCC3C)C2=O)cc1

InChI:

InChI=1/C18H24N2O2/c1-12-6-4-5-9-20(12)11-16-13(2)19-17-8-7-14(22-3)10-15(17)18(16)21/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3298 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.25304	SlogP: 3.4518	Reactive groups: 1

Topological Properties
Globularity: 0.106619	Sterimol/B1: 2.3333	Sterimol/B2: 2.84412	Sterimol/B3: 5.13348
Sterimol/B4: 6.95534	Sterimol/L: 15.7018

Surface and Volume Properties
Accessible surface: 544.434	Positive charged surface: 400.351	Negative charged surface: 144.082	Volume: 304.25
Hydrophobic surface: 464.287	Hydrophilic surface: 80.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01975212
IFLAB-ZINC00143760