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MMsINC code: MMs01332767

Type: Ionized
Formula: C₂₁H₂₄N₅O₂+

SMILES:

O1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.68 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -2.98694	SlogP: 0.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0254386	Sterimol/B1: 2.80503	Sterimol/B2: 3.1364	Sterimol/B3: 3.29748
Sterimol/B4: 11.9519	Sterimol/L: 18.4158

Surface and Volume Properties
Accessible surface: 688.651	Positive charged surface: 480.953	Negative charged surface: 207.698	Volume: 375.625
Hydrophobic surface: 569.518	Hydrophilic surface: 119.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01332766
ENAMINE-ZINC03254669