MMsINC Database Search


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MMsINC code: MMs00564164

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O1C2(CCCCC2)C(O)(N(CCCn2c3c(nc2)cccc3)C1=O)C

InChI:

InChI=1/C19H25N3O3/c1-18(24)19(10-5-2-6-11-19)25-17(23)22(18)13-7-12-21-14-20-15-8-3-4-9-16(15)21/h3-4,8-9,14,24H,2,5-7,10-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.115 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.84437	SlogP: 3.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0897356	Sterimol/B1: 2.24546	Sterimol/B2: 3.84995	Sterimol/B3: 4.26665
Sterimol/B4: 6.5972	Sterimol/L: 16.563

Surface and Volume Properties
Accessible surface: 591.429	Positive charged surface: 407.365	Negative charged surface: 184.064	Volume: 334.875
Hydrophobic surface: 477.978	Hydrophilic surface: 113.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.