MMsINC Database Search


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MMsINC code: MMs03588573

Type: Ionized
Formula: C₁₄H₂₀FN₄+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1CNCC[NH+](C)C

InChI:

InChI=1/C14H19FN4/c1-19(2)8-7-16-9-12-10-17-18-14(12)11-3-5-13(15)6-4-11/h3-6,10,16H,7-9H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3826 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -2.12508	SlogP: 0.7163	Reactive groups: 0

Topological Properties
Globularity: 0.0598139	Sterimol/B1: 2.8125	Sterimol/B2: 3.59865	Sterimol/B3: 3.67383
Sterimol/B4: 7.20983	Sterimol/L: 15.1839

Surface and Volume Properties
Accessible surface: 529.639	Positive charged surface: 398.034	Negative charged surface: 131.605	Volume: 268.125
Hydrophobic surface: 398.888	Hydrophilic surface: 130.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03588572
PUBCHEM-ZINC06187394