MMsINC Database Search


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MMsINC code: MMs00764401

Type: Ionized
Formula: C₁₈H₂₈FN₂+

SMILES:

Fc1ccccc1CN1CC[NH+](CC1)C1CC(CCC1)C

InChI:

InChI=1/C18H27FN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0392 kcal/mol

Physical Properties
Molecular Weight: 291.434 g/mol	logS: -3.56001	SlogP: 2.3713	Reactive groups: 0

Topological Properties
Globularity: 0.101145	Sterimol/B1: 3.11148	Sterimol/B2: 3.36239	Sterimol/B3: 4.30348
Sterimol/B4: 4.75543	Sterimol/L: 16.5532

Surface and Volume Properties
Accessible surface: 557.536	Positive charged surface: 420.315	Negative charged surface: 137.22	Volume: 312.75
Hydrophobic surface: 518.487	Hydrophilic surface: 39.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00764399
CHEMBRIDGE-ZINC04170464