MMsINC Database Search


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MMsINC code: MMs02614428

Type: Neutral
Formula: C₂₁H₂₄N₆O

SMILES:

O1CCN(CC1)CCCNc1nc(nc(c1)-c1cccnc1)-c1ncccc1

InChI:

InChI=1/C21H24N6O/c1-2-8-23-18(6-1)21-25-19(17-5-3-7-22-16-17)15-20(26-21)24-9-4-10-27-11-13-28-14-12-27/h1-3,5-8,15-16H,4,9-14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9496 kcal/mol

Physical Properties
Molecular Weight: 376.464 g/mol	logS: -3.31996	SlogP: 2.7348	Reactive groups: 0

Topological Properties
Globularity: 0.0173978	Sterimol/B1: 2.53285	Sterimol/B2: 2.86975	Sterimol/B3: 3.40237
Sterimol/B4: 12.1929	Sterimol/L: 18.9143

Surface and Volume Properties
Accessible surface: 683.449	Positive charged surface: 525.39	Negative charged surface: 152.523	Volume: 372
Hydrophobic surface: 580.773	Hydrophilic surface: 102.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs02614429
PEAKDALE-ZINC01738488