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MMsINC code: MMs01837135

Type: Ionized
Formula: C₂₅H₂₉FNO+

SMILES:

Fc1ccccc1C[NH2+]CCC(c1ccc(OC(C)C)cc1)c1ccccc1

InChI:

InChI=1/C25H28FNO/c1-19(2)28-23-14-12-21(13-15-23)24(20-8-4-3-5-9-20)16-17-27-18-22-10-6-7-11-25(22)26/h3-15,19,24,27H,16-18H2,1-2H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1395 kcal/mol

Physical Properties
Molecular Weight: 378.511 g/mol	logS: -5.77437	SlogP: 5.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0805784	Sterimol/B1: 3.19688	Sterimol/B2: 3.55885	Sterimol/B3: 5.33316
Sterimol/B4: 8.61254	Sterimol/L: 19.6413

Surface and Volume Properties
Accessible surface: 723.015	Positive charged surface: 460.905	Negative charged surface: 262.11	Volume: 402.875
Hydrophobic surface: 653.288	Hydrophilic surface: 69.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01837134
IBS-ZINC02340407