MMsINC Database Search


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MMsINC code: MMs00842708

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2002 kcal/mol

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

Topological Properties
Globularity: 0.124275	Sterimol/B1: 2.33773	Sterimol/B2: 4.28393	Sterimol/B3: 4.30697
Sterimol/B4: 8.53817	Sterimol/L: 16.221

Surface and Volume Properties
Accessible surface: 588.642	Positive charged surface: 368.534	Negative charged surface: 220.108	Volume: 337.625
Hydrophobic surface: 480.728	Hydrophilic surface: 107.914

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.