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MMsINC code: MMs01048277

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(NCCN1CCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C22H27N5O/c1-15-6-8-18(9-7-15)27-21-20(17(3)25-27)19(14-16(2)24-21)22(28)23-10-13-26-11-4-5-12-26/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.738 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -5.06149	SlogP: 3.17136	Reactive groups: 0

Topological Properties
Globularity: 0.0270713	Sterimol/B1: 3.42396	Sterimol/B2: 3.61759	Sterimol/B3: 5.37795
Sterimol/B4: 5.70072	Sterimol/L: 21.5856

Surface and Volume Properties
Accessible surface: 698.894	Positive charged surface: 490.598	Negative charged surface: 202.598	Volume: 383.375
Hydrophobic surface: 651.855	Hydrophilic surface: 47.039

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

MMs01048278
CHEMDIV-ZINC06865892