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MMsINC code: MMs01971764

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

o1cccc1-c1nc-2n(n1)C=Nc1n(c(C)c(c1-2)C)C1CCCCC1

InChI:

InChI=1/C19H21N5O/c1-12-13(2)24(14-7-4-3-5-8-14)18-16(12)19-21-17(15-9-6-10-25-15)22-23(19)11-20-18/h6,9-11,14H,3-5,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6275 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -5.96637	SlogP: 4.74564	Reactive groups: 0

Topological Properties
Globularity: 0.0429626	Sterimol/B1: 2.28975	Sterimol/B2: 3.6196	Sterimol/B3: 3.63
Sterimol/B4: 7.90294	Sterimol/L: 17.5869

Surface and Volume Properties
Accessible surface: 593.991	Positive charged surface: 388.782	Negative charged surface: 205.209	Volume: 330.375
Hydrophobic surface: 515.7	Hydrophilic surface: 78.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.