MMsINC Database Search


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MMsINC code: MMs00945333

Type: Neutral
Formula: C₁₉H₂₃N₅O₅

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H23N5O5/c1-2-29-19(28)23-9-7-22(8-10-23)17(26)11-20-16(25)12-24-13-21-15-6-4-3-5-14(15)18(24)27/h3-6,13H,2,7-12H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7158 kcal/mol

Physical Properties
Molecular Weight: 401.423 g/mol	logS: -2.84034	SlogP: 0.2191	Reactive groups: 0

Topological Properties
Globularity: 0.0345768	Sterimol/B1: 1.969	Sterimol/B2: 3.97209	Sterimol/B3: 4.04658
Sterimol/B4: 8.08112	Sterimol/L: 21.2367

Surface and Volume Properties
Accessible surface: 689.655	Positive charged surface: 489.519	Negative charged surface: 200.136	Volume: 366.625
Hydrophobic surface: 483.974	Hydrophilic surface: 205.681

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.