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MMsINC code: MMs00778831

Type: Ionized
Formula: C₂₄H₃₅N₃O₂+2

SMILES:

O(C)c1ccccc1C[NH+]1CCC([NH+]2CCN(CC2)c2ccccc2OC)CC1

InChI:

InChI=1/C24H33N3O2/c1-28-23-9-5-3-7-20(23)19-25-13-11-21(12-14-25)26-15-17-27(18-16-26)22-8-4-6-10-24(22)29-2/h3-10,21H,11-19H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.621 kcal/mol

Physical Properties
Molecular Weight: 397.563 g/mol	logS: -3.62917	SlogP: 0.9226	Reactive groups: 0

Topological Properties
Globularity: 0.0816116	Sterimol/B1: 2.25458	Sterimol/B2: 3.1731	Sterimol/B3: 6.0833
Sterimol/B4: 6.98453	Sterimol/L: 18.8343

Surface and Volume Properties
Accessible surface: 702.536	Positive charged surface: 563.7	Negative charged surface: 138.836	Volume: 420.25
Hydrophobic surface: 659.279	Hydrophilic surface: 43.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00778830
CHEMBRIDGE-ZINC04703448