MMsINC Database Search


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MMsINC code: MMs01189816

Type: Neutral
Formula: C₂₅H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1cc2CCOc2cc1)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C25H29N3O3/c1-26-22(17-19-4-2-3-5-23(19)26)18-28(10-9-27-11-14-30-15-12-27)25(29)21-6-7-24-20(16-21)8-13-31-24/h2-7,16-17H,8-15,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.492 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -3.92898	SlogP: 2.29627	Reactive groups: 0

Topological Properties
Globularity: 0.139453	Sterimol/B1: 2.61533	Sterimol/B2: 3.54302	Sterimol/B3: 5.33838
Sterimol/B4: 9.44185	Sterimol/L: 17.1771

Surface and Volume Properties
Accessible surface: 670.783	Positive charged surface: 495.096	Negative charged surface: 172.699	Volume: 422.75
Hydrophobic surface: 590.838	Hydrophilic surface: 79.945

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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Ions/Tautomers related molecules

MMs01189817
COMGENEX-ZINC06707976