MMsINC Database Search


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MMsINC code: MMs03500761

Type: Ionized
Formula: C₂₀H₂₀FN₄+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19FN4/c21-17-7-5-14(6-8-17)20-16(13-24-25-20)11-22-10-9-15-12-23-19-4-2-1-3-18(15)19/h1-8,12-13,22-23H,9-11H2,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0732 kcal/mol

Physical Properties
Molecular Weight: 335.406 g/mol	logS: -4.34646	SlogP: 3.26957	Reactive groups: 0

Topological Properties
Globularity: 0.0815053	Sterimol/B1: 2.73322	Sterimol/B2: 4.05963	Sterimol/B3: 4.75067
Sterimol/B4: 7.4052	Sterimol/L: 15.8453

Surface and Volume Properties
Accessible surface: 605.238	Positive charged surface: 379.255	Negative charged surface: 221.177	Volume: 330.125
Hydrophobic surface: 476.67	Hydrophilic surface: 128.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03500760
PUBCHEM-ZINC06025776