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MMsINC code: MMs00937165

Type: Neutral
Formula: C₂₃H₂₇N₇O

SMILES:

O=C(N1CCN(CC1)C)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H27N7O/c1-27-9-11-29(12-10-27)22(31)20-17-26-21(19-6-3-2-5-18(19)20)28-13-15-30(16-14-28)23-24-7-4-8-25-23/h2-8,17H,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.484 kcal/mol

Physical Properties
Molecular Weight: 417.517 g/mol	logS: -3.70535	SlogP: 1.739	Reactive groups: 0

Topological Properties
Globularity: 0.068377	Sterimol/B1: 2.45266	Sterimol/B2: 2.56533	Sterimol/B3: 5.12714
Sterimol/B4: 8.44521	Sterimol/L: 20.5351

Surface and Volume Properties
Accessible surface: 704.713	Positive charged surface: 570.968	Negative charged surface: 124.925	Volume: 405.375
Hydrophobic surface: 627.401	Hydrophilic surface: 77.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00937166
CHEMDIV-ZINC04563088