MMsINC Database Search


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MMsINC code: MMs00381227

Type: Tautomer
Formula: C₂₃H₂₉FN₆

SMILES:

Fc1ccc(cc1)C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C23H29FN6/c1-23(2,3)30-22(25-26-27-30)21(19-9-11-20(24)12-10-19)29-15-13-28(14-16-29)17-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.779 kcal/mol

Physical Properties
Molecular Weight: 408.525 g/mol	logS: -3.79188	SlogP: 4.1478	Reactive groups: 0

Topological Properties
Globularity: 0.119413	Sterimol/B1: 2.89053	Sterimol/B2: 3.27664	Sterimol/B3: 5.86358
Sterimol/B4: 8.83079	Sterimol/L: 15.6154

Surface and Volume Properties
Accessible surface: 661.141	Positive charged surface: 396.011	Negative charged surface: 232.709	Volume: 403
Hydrophobic surface: 587.863	Hydrophilic surface: 73.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00381226
ASINEX-ZINC04850154