MMsINC Database Search


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MMsINC code: MMs01052879

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C22H29N3O3/c26-20-16-24(22(28)19-7-3-6-14-25(19)20)15-17-8-10-18(11-9-17)21(27)23-12-4-1-2-5-13-23/h8-11,19H,1-7,12-16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.268 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -3.39065	SlogP: 2.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0964525	Sterimol/B1: 2.62081	Sterimol/B2: 3.01937	Sterimol/B3: 6.18359
Sterimol/B4: 6.47652	Sterimol/L: 17.7476

Surface and Volume Properties
Accessible surface: 633.85	Positive charged surface: 463.131	Negative charged surface: 170.719	Volume: 374.875
Hydrophobic surface: 530.569	Hydrophilic surface: 103.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.