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MMsINC code: MMs00830613

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O(C)c1cc2c(NC(C)=C(CN3CCCCC3CC)C2=O)cc1

InChI:

InChI=1/C19H26N2O2/c1-4-14-7-5-6-10-21(14)12-17-13(2)20-18-9-8-15(23-3)11-16(18)19(17)22/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8045 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.45481	SlogP: 3.8419	Reactive groups: 1

Topological Properties
Globularity: 0.06106	Sterimol/B1: 2.67795	Sterimol/B2: 4.13159	Sterimol/B3: 4.33615
Sterimol/B4: 5.88884	Sterimol/L: 16.8117

Surface and Volume Properties
Accessible surface: 564.603	Positive charged surface: 416.914	Negative charged surface: 147.69	Volume: 321
Hydrophobic surface: 488.367	Hydrophilic surface: 76.236

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

MMs00830614
CHEMDIV-ZINC00071453