MMsINC Database Search


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MMsINC code: MMs00304227

Type: Neutral
Formula: C₁₉H₂₁N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(cc1)C(OCCC)=O)C

InChI:

InChI=1/C19H21N5O5/c1-4-9-29-18(27)12-5-7-13(8-6-12)21-14(25)10-24-11-20-16-15(24)17(26)23(3)19(28)22(16)2/h5-8,11H,4,9-10H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1047 kcal/mol

Physical Properties
Molecular Weight: 399.407 g/mol	logS: -3.59547	SlogP: 1.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0630261	Sterimol/B1: 4.0492	Sterimol/B2: 4.2086	Sterimol/B3: 4.81502
Sterimol/B4: 6.21488	Sterimol/L: 21.0538

Surface and Volume Properties
Accessible surface: 685.502	Positive charged surface: 499.763	Negative charged surface: 185.739	Volume: 360.25
Hydrophobic surface: 503.699	Hydrophilic surface: 181.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.