MMsINC Database Search


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MMsINC code: MMs00000676

Type: Tautomer
Formula: C₁₂H₁₉FN₂+2

SMILES:

Fc1cc(ccc1)CC[NH+]1CC[NH2+]CC1

InChI:

InChI=1/C12H17FN2/c13-12-3-1-2-11(10-12)4-7-15-8-5-14-6-9-15/h1-3,10,14H,4-9H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9984 kcal/mol

Physical Properties
Molecular Weight: 210.296 g/mol	logS: -1.47978	SlogP: -1.16993	Reactive groups: 0

Topological Properties
Globularity: 0.0754296	Sterimol/B1: 2.5111	Sterimol/B2: 2.89236	Sterimol/B3: 3.64547
Sterimol/B4: 4.70334	Sterimol/L: 14.1705

Surface and Volume Properties
Accessible surface: 445.624	Positive charged surface: 338.558	Negative charged surface: 107.066	Volume: 220.75
Hydrophobic surface: 366.141	Hydrophilic surface: 79.483

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

MMs00000675
ACDBLOCKS-ZINC02534101