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MMsINC code: MMs01315404

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O=C(NN1CCN(CC1)C)c1cn(nc1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-17-8-10-18(11-9-17)21-20(16-27(23-21)19-6-4-3-5-7-19)22(28)24-26-14-12-25(2)13-15-26/h3-11,16H,12-15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.018 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -4.37362	SlogP: 2.73992	Reactive groups: 0

Topological Properties
Globularity: 0.0481622	Sterimol/B1: 1.969	Sterimol/B2: 3.49436	Sterimol/B3: 3.67026
Sterimol/B4: 13.649	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 691.382	Positive charged surface: 463.246	Negative charged surface: 228.136	Volume: 375.875
Hydrophobic surface: 633.382	Hydrophilic surface: 58

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

MMs01315405
ENAMINE-ZINC03224752