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MMsINC code: MMs03451650

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C1Nc2c(nccc2CN2CCCC2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C19H21N5O/c25-19-15-4-3-8-20-17(15)24(14-5-6-14)18-16(22-19)13(7-9-21-18)12-23-10-1-2-11-23/h3-4,7-9,14H,1-2,5-6,10-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.802 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -2.54309	SlogP: 3.205	Reactive groups: 0

Topological Properties
Globularity: 0.135042	Sterimol/B1: 2.51753	Sterimol/B2: 2.76808	Sterimol/B3: 5.08829
Sterimol/B4: 8.67792	Sterimol/L: 14.3315

Surface and Volume Properties
Accessible surface: 571.973	Positive charged surface: 421.87	Negative charged surface: 150.103	Volume: 324.625
Hydrophobic surface: 469.285	Hydrophilic surface: 102.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03451651
PUBCHEM-ZINC05933756