MMsINC Database Search


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MMsINC code: MMs01327919

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C20H24N2O3/c1-13-11-17(16-9-4-5-10-18(16)21-13)20(24)25-12-19(23)22-14(2)7-6-8-15(22)3/h4-5,9-11,14-15H,6-8,12H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.077 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.14369	SlogP: 3.48952	Reactive groups: 0

Topological Properties
Globularity: 0.0355676	Sterimol/B1: 1.969	Sterimol/B2: 3.48174	Sterimol/B3: 3.72873
Sterimol/B4: 8.91146	Sterimol/L: 16.8516

Surface and Volume Properties
Accessible surface: 613.851	Positive charged surface: 401.548	Negative charged surface: 206.518	Volume: 334.5
Hydrophobic surface: 511.151	Hydrophilic surface: 102.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.