MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00391200

Type: Ionized
Formula: C₂₁H₂₆FN₆+

SMILES:

Fc1ccccc1C(N1CC[NH+](CC1)CC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-2-26-12-14-27(15-13-26)20(18-10-6-7-11-19(18)22)21-23-24-25-28(21)16-17-8-4-3-5-9-17/h3-11,20H,2,12-16H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4128 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -3.11307	SlogP: 1.5322	Reactive groups: 0

Topological Properties
Globularity: 0.251061	Sterimol/B1: 3.84807	Sterimol/B2: 5.55293	Sterimol/B3: 6.0524
Sterimol/B4: 7.65426	Sterimol/L: 13.4566

Surface and Volume Properties
Accessible surface: 618.755	Positive charged surface: 391.188	Negative charged surface: 194.484	Volume: 379.875
Hydrophobic surface: 530.547	Hydrophilic surface: 88.208

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:

MMs00391198
ASINEX-ZINC04873407