MMsINC Database Search


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MMsINC code: MMs01140310

Type: Ionized
Formula: C₂₅H₂₄FN₂O₃+

SMILES:

Fc1ccc(cc1)C[NH+](Cc1ccccc1)Cc1oc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C25H23FN2O3/c26-21-10-8-20(9-11-21)17-28(16-19-5-2-1-3-6-19)18-23-12-13-24(31-23)25(29)27-15-22-7-4-14-30-22/h1-14H,15-18H2,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8978 kcal/mol

Physical Properties
Molecular Weight: 419.476 g/mol	logS: -6.63281	SlogP: 4.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0703362	Sterimol/B1: 2.63639	Sterimol/B2: 4.8694	Sterimol/B3: 4.92102
Sterimol/B4: 9.54924	Sterimol/L: 17.0592

Surface and Volume Properties
Accessible surface: 683.658	Positive charged surface: 372.618	Negative charged surface: 311.041	Volume: 410.125
Hydrophobic surface: 607.567	Hydrophilic surface: 76.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01140309
COMGENEX-ZINC04458909