MMsINC Database Search


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MMsINC code: MMs01673800

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)CCCC)=O)C(=O)NC1(C)C

InChI:

InChI=1/C19H25N3O5/c1-4-5-6-13-7-9-14(10-8-13)20-15(23)12-27-16(24)11-22-17(25)19(2,3)21-18(22)26/h7-10H,4-6,11-12H2,1-3H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3944 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -5.11309	SlogP: 1.84127	Reactive groups: 1

Topological Properties
Globularity: 0.027538	Sterimol/B1: 2.48108	Sterimol/B2: 2.84853	Sterimol/B3: 4.84501
Sterimol/B4: 5.69384	Sterimol/L: 23.3813

Surface and Volume Properties
Accessible surface: 694.938	Positive charged surface: 460.288	Negative charged surface: 234.65	Volume: 359.875
Hydrophobic surface: 455.73	Hydrophilic surface: 239.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.