MMsINC Database Search


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MMsINC code: MMs02004464

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O=C(C(=O)NCCC)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C19H23N3O3/c1-2-9-20-19(25)18(24)15-12-22(16-8-4-3-7-14(15)16)13-17(23)21-10-5-6-11-21/h3-4,7-8,12H,2,5-6,9-11,13H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.031 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.19421	SlogP: 2.239	Reactive groups: 0

Topological Properties
Globularity: 0.0375873	Sterimol/B1: 2.74628	Sterimol/B2: 3.25027	Sterimol/B3: 3.48287
Sterimol/B4: 9.77305	Sterimol/L: 18.3243

Surface and Volume Properties
Accessible surface: 634.478	Positive charged surface: 432.831	Negative charged surface: 195.953	Volume: 336.375
Hydrophobic surface: 497.495	Hydrophilic surface: 136.983

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.