MMsINC Database Search


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MMsINC code: MMs00211807

Type: Neutral
Formula: C₁₉H₂₃N₅O₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H23N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6424 kcal/mol

Physical Properties
Molecular Weight: 401.423 g/mol	logS: -2.79103	SlogP: 1.16737	Reactive groups: 0

Topological Properties
Globularity: 0.0672722	Sterimol/B1: 2.51488	Sterimol/B2: 4.47631	Sterimol/B3: 5.81796
Sterimol/B4: 6.57886	Sterimol/L: 19.7962

Surface and Volume Properties
Accessible surface: 689.179	Positive charged surface: 553.491	Negative charged surface: 135.688	Volume: 370
Hydrophobic surface: 542.737	Hydrophilic surface: 146.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.