MMsINC Database Search


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MMsINC code: MMs01333358

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccccc2)C(C)C)C(=O)NC12CCCC2

InChI:

InChI=1/C19H25N3O3/c1-14(2)21(12-15-8-4-3-5-9-15)16(23)13-22-17(24)19(20-18(22)25)10-6-7-11-19/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5561 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.47931	SlogP: 2.5546	Reactive groups: 0

Topological Properties
Globularity: 0.0946214	Sterimol/B1: 2.34719	Sterimol/B2: 4.05373	Sterimol/B3: 5.32141
Sterimol/B4: 7.24014	Sterimol/L: 14.8709

Surface and Volume Properties
Accessible surface: 584.17	Positive charged surface: 380.356	Negative charged surface: 203.814	Volume: 334.625
Hydrophobic surface: 439.607	Hydrophilic surface: 144.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.