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MMsINC code: MMs03018692

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O1C(COC12c1c(C=Cc3c2cccc3)cccc1)CN1CC[NH+](CC1)C

InChI:

InChI=1/C23H26N2O2/c1-24-12-14-25(15-13-24)16-20-17-26-23(27-20)21-8-4-2-6-18(21)10-11-19-7-3-5-9-22(19)23/h2-11,20H,12-17H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.061 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -4.13843	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 0.249711	Sterimol/B1: 3.71804	Sterimol/B2: 5.70251	Sterimol/B3: 5.95638
Sterimol/B4: 6.40805	Sterimol/L: 14.8067

Surface and Volume Properties
Accessible surface: 620.056	Positive charged surface: 469.446	Negative charged surface: 150.609	Volume: 372.875
Hydrophobic surface: 569.385	Hydrophilic surface: 50.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03018691
PUBCHEM-ZINC03599570