MMsINC Database Search


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MMsINC code: MMs00381834

Type: Ionized
Formula: C₂₁H₂₂N₅O+

SMILES:

O(C)c1cc2cc(C#N)c(nc2cc1)N1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C21H21N5O/c1-27-19-5-6-20-16(13-19)12-17(14-22)21(24-20)26-10-8-25(9-11-26)15-18-4-2-3-7-23-18/h2-7,12-13H,8-11,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.274 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -3.29842	SlogP: 1.68158	Reactive groups: 0

Topological Properties
Globularity: 0.0428836	Sterimol/B1: 3.11547	Sterimol/B2: 3.54143	Sterimol/B3: 3.89956
Sterimol/B4: 6.58144	Sterimol/L: 21.1091

Surface and Volume Properties
Accessible surface: 645.132	Positive charged surface: 465.868	Negative charged surface: 174.086	Volume: 359.75
Hydrophobic surface: 531.03	Hydrophilic surface: 114.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00381833
ASINEX-ZINC04850650