MMsINC Database Search


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MMsINC code: MMs00644297

Type: Ionized
Formula: C₁₈H₂₁F₂N₂+

SMILES:

Fc1cccc(F)c1CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H20F2N2/c19-17-7-4-8-18(20)16(17)14-22-11-9-21(10-12-22)13-15-5-2-1-3-6-15/h1-8H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8552 kcal/mol

Physical Properties
Molecular Weight: 303.376 g/mol	logS: -3.63653	SlogP: 2.3983	Reactive groups: 0

Topological Properties
Globularity: 0.0961392	Sterimol/B1: 2.61334	Sterimol/B2: 3.31336	Sterimol/B3: 4.07922
Sterimol/B4: 6.52193	Sterimol/L: 15.6041

Surface and Volume Properties
Accessible surface: 559.571	Positive charged surface: 363.143	Negative charged surface: 196.428	Volume: 303.125
Hydrophobic surface: 534.044	Hydrophilic surface: 25.527

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00644295
CHEMBRIDGE-ZINC00759098