MMsINC Database Search


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MMsINC code: MMs00388741

Type: Ionized
Formula: C₂₀H₃₀FN₆+

SMILES:

Fc1ccc(cc1)C(N1CC[NH+](CC1)CC=C)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C20H29FN6/c1-5-11-25-12-14-26(15-13-25)18(16-7-9-17(21)10-8-16)19-22-23-24-27(19)20(3,4)6-2/h5,7-10,18H,1,6,11-15H2,2-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6023 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -2.69759	SlogP: 1.8402	Reactive groups: 0

Topological Properties
Globularity: 0.129499	Sterimol/B1: 2.83727	Sterimol/B2: 3.51359	Sterimol/B3: 5.43873
Sterimol/B4: 9.00961	Sterimol/L: 17.8666

Surface and Volume Properties
Accessible surface: 641.616	Positive charged surface: 410.77	Negative charged surface: 196.696	Volume: 383.75
Hydrophobic surface: 502.391	Hydrophilic surface: 139.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00388739
ASINEX-ZINC04862027