MMsINC Database Search


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MMsINC code: MMs00161892

Type: Ionized
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O2/c26-22(17-27-21-6-5-19-3-1-2-4-20(19)15-21)25-13-11-24(12-14-25)16-18-7-9-23-10-8-18/h1-10,15H,11-14,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.678 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -3.91182	SlogP: 1.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0279913	Sterimol/B1: 3.4239	Sterimol/B2: 3.5848	Sterimol/B3: 3.99704
Sterimol/B4: 6.49444	Sterimol/L: 20.2617

Surface and Volume Properties
Accessible surface: 652.508	Positive charged surface: 455.131	Negative charged surface: 188.477	Volume: 367.25
Hydrophobic surface: 569.078	Hydrophilic surface: 83.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00161891
ASINEX-ZINC00782999