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MMsINC code: MMs01864117

Type: Ionized
Formula: C₂₃H₃₂N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2nc(C)c(c2N=C(C=1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C23H31N5O/c1-17-21(18-8-6-5-7-9-18)22-25-19(23(2,3)4)16-20(28(22)26-17)24-10-11-27-12-14-29-15-13-27/h5-9,16,24H,10-15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.954 kcal/mol

Physical Properties
Molecular Weight: 394.543 g/mol	logS: -4.54236	SlogP: 2.29382	Reactive groups: 0

Topological Properties
Globularity: 0.0433182	Sterimol/B1: 2.10655	Sterimol/B2: 3.54477	Sterimol/B3: 3.75844
Sterimol/B4: 10.5182	Sterimol/L: 19.7877

Surface and Volume Properties
Accessible surface: 719.366	Positive charged surface: 537.749	Negative charged surface: 181.616	Volume: 413.125
Hydrophobic surface: 610.377	Hydrophilic surface: 108.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01864116
IBS-ZINC02437618