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PUBCHEM-ZINC06416232

MMsINC code: MMs03717311

Type: Ionized
Formula: C₂₅H₃₀FN₂O₃+

SMILES:

Fc1ccccc1C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C25H29FN2O3/c1-5-27(6-2)13-14-28-22(18-9-7-8-10-20(18)26)21(24(30)25(28)31)23(29)19-15-16(3)11-12-17(19)4/h7-12,15,21-22H,5-6,13-14H2,1-4H3/p+1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.524 g/mol	logS: -5.53168	SlogP: 2.41424	Reactive groups: 0

Topological Properties
Globularity: 0.151673	Sterimol/B1: 4.33865	Sterimol/B2: 5.62628	Sterimol/B3: 5.74659
Sterimol/B4: 6.10611	Sterimol/L: 17.4603

Surface and Volume Properties
Accessible surface: 718.706	Positive charged surface: 437.949	Negative charged surface: 280.756	Volume: 427.375
Hydrophobic surface: 572.28	Hydrophilic surface: 146.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03717310
PUBCHEM-ZINC06416232