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MMsINC code: MMs01332766

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C21H23N5O2/c27-21(23-9-10-25-11-13-28-14-12-25)19-16-26(18-6-2-1-3-7-18)24-20(19)17-5-4-8-22-15-17/h1-8,15-16H,9-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.93 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -3.01133	SlogP: 1.9963	Reactive groups: 0

Topological Properties
Globularity: 0.0246461	Sterimol/B1: 2.69297	Sterimol/B2: 3.04371	Sterimol/B3: 3.25208
Sterimol/B4: 12.1373	Sterimol/L: 18.037

Surface and Volume Properties
Accessible surface: 675.098	Positive charged surface: 468.271	Negative charged surface: 206.827	Volume: 364.25
Hydrophobic surface: 585.239	Hydrophilic surface: 89.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01332767
ENAMINE-ZINC03254669