MMsINC Database Search


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MMsINC code: MMs00474907

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CCC(=O)NCCCCC)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C19H25N3O3/c1-2-3-6-10-20-17(23)9-11-21-18(24)16-12-14-7-4-5-8-15(14)13-22(16)19(21)25/h4-5,7-8,16H,2-3,6,9-13H2,1H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6655 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.49418	SlogP: 2.33837	Reactive groups: 0

Topological Properties
Globularity: 0.0442909	Sterimol/B1: 3.63358	Sterimol/B2: 3.72575	Sterimol/B3: 4.47425
Sterimol/B4: 5.29158	Sterimol/L: 20.7721

Surface and Volume Properties
Accessible surface: 639.657	Positive charged surface: 446.227	Negative charged surface: 193.43	Volume: 337.25
Hydrophobic surface: 491.425	Hydrophilic surface: 148.232

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.