MMsINC Database Search


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MMsINC code: MMs01160568

Type: Neutral
Formula: C₁₉H₂₉N₃O₃

SMILES:

O=C(N(C(C)C)CC(=O)NCC(=O)Nc1cc(ccc1)C)CCCC

InChI:

InChI=1/C19H29N3O3/c1-5-6-10-19(25)22(14(2)3)13-18(24)20-12-17(23)21-16-9-7-8-15(4)11-16/h7-9,11,14H,5-6,10,12-13H2,1-4H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4128 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -4.19403	SlogP: 2.47692	Reactive groups: 0

Topological Properties
Globularity: 0.0471091	Sterimol/B1: 2.27573	Sterimol/B2: 3.20317	Sterimol/B3: 4.63346
Sterimol/B4: 8.39891	Sterimol/L: 21.5808

Surface and Volume Properties
Accessible surface: 683.475	Positive charged surface: 470.77	Negative charged surface: 212.704	Volume: 358.875
Hydrophobic surface: 515.293	Hydrophilic surface: 168.182

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

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.