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MMsINC code: MMs01159917

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCC(=O)NCCc1ncccc1)CCC)c1ncc(nc1)C

InChI:

InChI=1/C19H25N5O2/c1-3-11-24(19(26)17-14-22-15(2)13-23-17)12-8-18(25)21-10-7-16-6-4-5-9-20-16/h4-6,9,13-14H,3,7-8,10-12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8094 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -0.68267	SlogP: 1.78119	Reactive groups: 0

Topological Properties
Globularity: 0.047076	Sterimol/B1: 2.25673	Sterimol/B2: 2.91372	Sterimol/B3: 3.73253
Sterimol/B4: 11.1933	Sterimol/L: 17.9228

Surface and Volume Properties
Accessible surface: 672.212	Positive charged surface: 489.322	Negative charged surface: 182.889	Volume: 356.75
Hydrophobic surface: 554.858	Hydrophilic surface: 117.354

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.