MMsINC Database Search


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MMsINC code: MMs00703751

Type: Neutral
Formula: C₁₉H₂₆FN₂+

SMILES:

Fc1ccccc1CC[NH2+]Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H25FN2/c1-3-22(4-2)18-11-9-16(10-12-18)15-21-14-13-17-7-5-6-8-19(17)20/h5-12,21H,3-4,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5702 kcal/mol

Physical Properties
Molecular Weight: 301.429 g/mol	logS: -3.80717	SlogP: 3.24437	Reactive groups: 0

Topological Properties
Globularity: 0.0327691	Sterimol/B1: 2.34786	Sterimol/B2: 2.47041	Sterimol/B3: 4.48797
Sterimol/B4: 6.60046	Sterimol/L: 18.9895

Surface and Volume Properties
Accessible surface: 607.259	Positive charged surface: 418.702	Negative charged surface: 188.556	Volume: 328
Hydrophobic surface: 524.797	Hydrophilic surface: 82.462

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

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Ions/Tautomers related molecules

MMs00703752
CHEMBRIDGE-ZINC02181902