MMsINC Database Search


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MMsINC code: MMs01919458

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C1CCCCC1)C)cc(cc2)C

InChI:

InChI=1/C19H24N2O2/c1-13-8-9-17-15(10-13)11-16(18(22)20-17)12-21(2)19(23)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9374 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.6198	SlogP: 3.36922	Reactive groups: 0

Topological Properties
Globularity: 0.0681564	Sterimol/B1: 2.25185	Sterimol/B2: 3.46005	Sterimol/B3: 3.88359
Sterimol/B4: 7.73201	Sterimol/L: 16.2734

Surface and Volume Properties
Accessible surface: 560.274	Positive charged surface: 401.047	Negative charged surface: 159.227	Volume: 315.75
Hydrophobic surface: 478.415	Hydrophilic surface: 81.859

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: no related molecules available.