MMsINC Database Search


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MMsINC code: MMs00129761

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)CC

InChI:

InChI=1/C19H24N2O3/c1-3-18(22)21(12-16-5-4-8-24-16)11-15-10-14-9-13(2)6-7-17(14)20-19(15)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0409 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.66943	SlogP: 2.74812	Reactive groups: 0

Topological Properties
Globularity: 0.0881993	Sterimol/B1: 2.0841	Sterimol/B2: 2.4061	Sterimol/B3: 4.837
Sterimol/B4: 9.38207	Sterimol/L: 14.8767

Surface and Volume Properties
Accessible surface: 589.65	Positive charged surface: 422.142	Negative charged surface: 167.508	Volume: 328
Hydrophobic surface: 487.467	Hydrophilic surface: 102.183

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: no related molecules available.