MMsINC Database Search


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MMsINC code: MMs00316758

Type: Tautomer
Formula: C₁₈H₂₆FN₅

SMILES:

Fc1ccc(cc1)C(N(CC)CC)c1nnnn1C1CCCCC1

InChI:

InChI=1/C18H26FN5/c1-3-23(4-2)17(14-10-12-15(19)13-11-14)18-20-21-22-24(18)16-8-6-5-7-9-16/h10-13,16-17H,3-9H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5942 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -3.12118	SlogP: 3.9396	Reactive groups: 0

Topological Properties
Globularity: 0.194492	Sterimol/B1: 2.40202	Sterimol/B2: 4.59806	Sterimol/B3: 6.10936
Sterimol/B4: 6.77691	Sterimol/L: 13.8271

Surface and Volume Properties
Accessible surface: 546.65	Positive charged surface: 349.252	Negative charged surface: 166.62	Volume: 326.625
Hydrophobic surface: 493.419	Hydrophilic surface: 53.231

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

MMs00316757
ASINEX-ZINC04190583