MMsINC Database Search


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MMsINC code: MMs02649349

Type: Neutral
Formula: C₁₃H₂₁FN₂

SMILES:

Fc1ccccc1CN(CCN(C)C)CC

InChI:

InChI=1/C13H21FN2/c1-4-16(10-9-15(2)3)11-12-7-5-6-8-13(12)14/h5-8H,4,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9245 kcal/mol

Physical Properties
Molecular Weight: 224.323 g/mol	logS: -1.77641	SlogP: 2.4756	Reactive groups: 0

Topological Properties
Globularity: 0.184549	Sterimol/B1: 2.42123	Sterimol/B2: 3.34589	Sterimol/B3: 3.90253
Sterimol/B4: 8.1218	Sterimol/L: 11.8531

Surface and Volume Properties
Accessible surface: 473.299	Positive charged surface: 358.632	Negative charged surface: 114.667	Volume: 242.125
Hydrophobic surface: 444.251	Hydrophilic surface: 29.048

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

MMs02649350
PUBCHEM-ZINC00278123