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MMsINC code: MMs00811885

Type: Ionized
Formula: C₂₅H₃₀N₃O+

SMILES:

O(CCC)c1ccc(cc1)\C=N\N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H29N3O/c1-2-18-29-24-12-10-21(11-13-24)19-26-28-16-14-27(15-17-28)20-23-8-5-7-22-6-3-4-9-25(22)23/h3-13,19H,2,14-18,20H2,1H3/p+1/b26-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.566 kcal/mol

Physical Properties
Molecular Weight: 388.535 g/mol	logS: -5.50611	SlogP: 3.6296	Reactive groups: 0

Topological Properties
Globularity: 0.0327973	Sterimol/B1: 3.05118	Sterimol/B2: 3.24998	Sterimol/B3: 4.62694
Sterimol/B4: 7.44284	Sterimol/L: 22.769

Surface and Volume Properties
Accessible surface: 734.17	Positive charged surface: 514.451	Negative charged surface: 210.191	Volume: 412.75
Hydrophobic surface: 678.606	Hydrophilic surface: 55.564

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

MMs00811884
CHEMBRIDGE-ZINC04936158