MMsINC Database Search


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MMsINC code: MMs00842709

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O=C1N(CCc2ccc(cc2)C)C(CC1)(C(=O)NC(CC)C)C

InChI:

InChI=1/C19H28N2O2/c1-5-15(3)20-18(23)19(4)12-10-17(22)21(19)13-11-16-8-6-14(2)7-9-16/h6-9,15H,5,10-13H2,1-4H3,(H,20,23)/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3436 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.54891	SlogP: 2.83329	Reactive groups: 0

Topological Properties
Globularity: 0.131628	Sterimol/B1: 3.16943	Sterimol/B2: 4.24255	Sterimol/B3: 5.5123
Sterimol/B4: 6.07607	Sterimol/L: 16.5095

Surface and Volume Properties
Accessible surface: 589.128	Positive charged surface: 370.734	Negative charged surface: 218.394	Volume: 335.375
Hydrophobic surface: 482.347	Hydrophilic surface: 106.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.