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MMsINC code: MMs02033217

Type: Neutral
Formula: C₁₉H₂₅N₇O

SMILES:

OCCN1CCN(CC1)c1nc(Nc2ccccc2C)c2c(n1)n(nc2)C

InChI:

InChI=1/C19H25N7O/c1-14-5-3-4-6-16(14)21-17-15-13-20-24(2)18(15)23-19(22-17)26-9-7-25(8-10-26)11-12-27/h3-6,13,27H,7-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.897 kcal/mol

Physical Properties
Molecular Weight: 367.457 g/mol	logS: -3.69436	SlogP: 1.88882	Reactive groups: 0

Topological Properties
Globularity: 0.0628437	Sterimol/B1: 2.39986	Sterimol/B2: 3.98127	Sterimol/B3: 4.35521
Sterimol/B4: 10.3792	Sterimol/L: 14.8534

Surface and Volume Properties
Accessible surface: 634.932	Positive charged surface: 496.221	Negative charged surface: 132.9	Volume: 355.5
Hydrophobic surface: 524.874	Hydrophilic surface: 110.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02033218
IFLAB-ZINC04272761