MMsINC Database Search


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MMsINC code: MMs01103526

Type: Ionized
Formula: C₂₃H₃₃N₃O+2

SMILES:

O(C)c1ccc(cc1)C[NH+]1CCC([NH+]2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C23H31N3O/c1-27-23-9-7-20(8-10-23)19-24-13-11-22(12-14-24)26-17-15-25(16-18-26)21-5-3-2-4-6-21/h2-10,22H,11-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.176 kcal/mol

Physical Properties
Molecular Weight: 367.537 g/mol	logS: -3.57879	SlogP: 0.914	Reactive groups: 0

Topological Properties
Globularity: 0.0615406	Sterimol/B1: 2.28791	Sterimol/B2: 3.41371	Sterimol/B3: 4.24184
Sterimol/B4: 8.71404	Sterimol/L: 19.4589

Surface and Volume Properties
Accessible surface: 680.691	Positive charged surface: 528.287	Negative charged surface: 152.404	Volume: 397.375
Hydrophobic surface: 624.999	Hydrophilic surface: 55.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs01103525
CHEMSTAR-ZINC04109100