MMsINC Database Search


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MMsINC code: MMs03024000

Type: Ionized
Formula: C₂₂H₃₀N₃O₂+

SMILES:

O(C)c1ccc(-n2nc(c3CCCCc23)C(=O)CC[NH+]2CCCCC2)cc1

InChI:

InChI=1/C22H29N3O2/c1-27-18-11-9-17(10-12-18)25-20-8-4-3-7-19(20)22(23-25)21(26)13-16-24-14-5-2-6-15-24/h9-12H,2-8,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.943 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -3.64538	SlogP: 2.40124	Reactive groups: 0

Topological Properties
Globularity: 0.0331717	Sterimol/B1: 2.27363	Sterimol/B2: 3.09783	Sterimol/B3: 3.52999
Sterimol/B4: 12.7516	Sterimol/L: 16.6638

Surface and Volume Properties
Accessible surface: 676.817	Positive charged surface: 529.578	Negative charged surface: 147.239	Volume: 382.25
Hydrophobic surface: 601.506	Hydrophilic surface: 75.311

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

search links for this molecule:

Parent related molecule:

MMs03023999
PUBCHEM-ZINC03620225