MMsINC Database Search


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MMsINC code: MMs01412046

Type: Ionized
Formula: C₂₇H₂₅FNO+

SMILES:

Fc1ccccc1COc1ccccc1C[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H24FNO/c28-25-17-9-7-16-24(25)20-30-26-18-10-8-15-23(26)19-29-27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-18,27,29H,19-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1714 kcal/mol

Physical Properties
Molecular Weight: 398.501 g/mol	logS: -6.75005	SlogP: 5.886	Reactive groups: 0

Topological Properties
Globularity: 0.174531	Sterimol/B1: 2.43011	Sterimol/B2: 3.28478	Sterimol/B3: 6.12348
Sterimol/B4: 11.7775	Sterimol/L: 15.4229

Surface and Volume Properties
Accessible surface: 664.345	Positive charged surface: 392.701	Negative charged surface: 271.644	Volume: 411.75
Hydrophobic surface: 648.811	Hydrophilic surface: 15.534

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

search links for this molecule:

Parent related molecule:

MMs01412045
ENAMINE-ZINC03388246