MMsINC Database Search


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MMsINC code: MMs01977790

Type: Neutral
Formula: C₁₃H₁₄FN₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCCc2[nH+]c1

InChI:

InChI=1/C13H13FN2/c14-11-6-4-10(5-7-11)12-9-15-13-3-1-2-8-16(12)13/h4-7,9H,1-3,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5085 kcal/mol

Physical Properties
Molecular Weight: 217.267 g/mol	logS: -2.96811	SlogP: 2.71097	Reactive groups: 0

Topological Properties
Globularity: 0.0944843	Sterimol/B1: 2.50663	Sterimol/B2: 3.66578	Sterimol/B3: 3.97643
Sterimol/B4: 5.04815	Sterimol/L: 13.0157

Surface and Volume Properties
Accessible surface: 427.5	Positive charged surface: 306.743	Negative charged surface: 120.757	Volume: 215.125
Hydrophobic surface: 361.841	Hydrophilic surface: 65.659

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

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Ions/Tautomers related molecules

MMs01977791
IFLAB-ZINC00245579