MMsINC Database Search


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MMsINC code: MMs00105073

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(15-23-17-6-2-1-3-7-17)21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h1-8,13H,9-12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.544 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.03394	SlogP: 0.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0407499	Sterimol/B1: 3.28579	Sterimol/B2: 3.29081	Sterimol/B3: 3.5455
Sterimol/B4: 6.91833	Sterimol/L: 17.8885

Surface and Volume Properties
Accessible surface: 596.038	Positive charged surface: 421.229	Negative charged surface: 174.809	Volume: 317.625
Hydrophobic surface: 512.312	Hydrophilic surface: 83.726

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:

MMs00105072
ASINEX-ZINC00273050