MMsINC Database Search


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MMsINC code: MMs02807610

Type: Ionized
Formula: C₁₈H₂₉FN₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)C1CCCCC1C

InChI:

InChI=1/C18H27FN2/c1-15-6-2-5-9-18(15)21-12-10-20(11-13-21)14-16-7-3-4-8-17(16)19/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3/p+2/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.905 kcal/mol

Physical Properties
Molecular Weight: 292.442 g/mol	logS: -3.22217	SlogP: 0.9542	Reactive groups: 0

Topological Properties
Globularity: 0.075282	Sterimol/B1: 2.40519	Sterimol/B2: 2.5844	Sterimol/B3: 4.31245
Sterimol/B4: 5.8923	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 552.55	Positive charged surface: 417.039	Negative charged surface: 135.511	Volume: 316.25
Hydrophobic surface: 509.251	Hydrophilic surface: 43.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02807609
PUBCHEM-ZINC01456361