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MMsINC code: MMs01837133

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.237 kcal/mol

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

Topological Properties
Globularity: 0.059265	Sterimol/B1: 2.54181	Sterimol/B2: 4.1858	Sterimol/B3: 4.20644
Sterimol/B4: 10.6518	Sterimol/L: 19.8636

Surface and Volume Properties
Accessible surface: 721.635	Positive charged surface: 460.554	Negative charged surface: 261.081	Volume: 404.5
Hydrophobic surface: 656.194	Hydrophilic surface: 65.441

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:

MMs01837132
IBS-ZINC02340405