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MMsINC code: MMs01152538

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCC(C)C)CCC(=O)NCc1ccncc1)c1nccnc1

InChI:

InChI=1/C19H25N5O2/c1-15(2)5-11-24(19(26)17-14-21-9-10-22-17)12-6-18(25)23-13-16-3-7-20-8-4-16/h3-4,7-10,14-15H,5-6,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9902 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -1.18533	SlogP: 2.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0523069	Sterimol/B1: 2.32294	Sterimol/B2: 2.90254	Sterimol/B3: 4.00032
Sterimol/B4: 9.90311	Sterimol/L: 17.7207

Surface and Volume Properties
Accessible surface: 646.772	Positive charged surface: 493.123	Negative charged surface: 153.649	Volume: 355.125
Hydrophobic surface: 493.121	Hydrophilic surface: 153.651

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.