MMsINC Database Search


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MMsINC code: MMs00145851

Type: Neutral
Formula: C₁₉H₂₁N₅O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccccc1

InChI:

InChI=1/C19H21N5O4/c1-21-16-15(17(26)22(2)19(21)27)24(12-14(25)13-6-4-3-5-7-13)18(20-16)23-8-10-28-11-9-23/h3-7H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4963 kcal/mol

Physical Properties
Molecular Weight: 383.408 g/mol	logS: -3.60821	SlogP: 1.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0873195	Sterimol/B1: 3.32295	Sterimol/B2: 4.06853	Sterimol/B3: 6.54724
Sterimol/B4: 6.66387	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 611.959	Positive charged surface: 456.286	Negative charged surface: 155.672	Volume: 347.625
Hydrophobic surface: 490.283	Hydrophilic surface: 121.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.