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PEAKDALE-ZINC01738627

MMsINC code: MMs02614470

Type: Ionized
Formula: C₂₁H₂₅N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1ccncc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.521 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -3.29557	SlogP: 1.3177	Reactive groups: 0

Topological Properties
Globularity: 0.024548	Sterimol/B1: 2.48122	Sterimol/B2: 2.70382	Sterimol/B3: 3.71614
Sterimol/B4: 11.9506	Sterimol/L: 18.6315

Surface and Volume Properties
Accessible surface: 700.955	Positive charged surface: 547.04	Negative charged surface: 149.158	Volume: 377.875
Hydrophobic surface: 571.701	Hydrophilic surface: 129.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02614469
PEAKDALE-ZINC01738627