MMsINC Database Search


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MMsINC code: MMs00117039

Type: Ionized
Formula: C₁₈H₂₂N₅O+

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C18H21N5O/c1-22-8-10-23(11-9-22)18-20-16-7-3-2-6-15(16)17(21-18)19-13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9014 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.3131	SlogP: 1.436	Reactive groups: 0

Topological Properties
Globularity: 0.0341416	Sterimol/B1: 2.5293	Sterimol/B2: 3.93668	Sterimol/B3: 4.16669
Sterimol/B4: 9.33356	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 599.848	Positive charged surface: 428.923	Negative charged surface: 165.344	Volume: 322.25
Hydrophobic surface: 492.768	Hydrophilic surface: 107.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00117038
ASINEX-ZINC00315706