MMsINC Database Search


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MMsINC code: MMs00391196

Type: Tautomer
Formula: C₂₁H₂₅FN₆

SMILES:

Fc1ccccc1C(N1CCN(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/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.707 kcal/mol

Physical Properties
Molecular Weight: 380.471 g/mol	logS: -3.13746	SlogP: 2.9493	Reactive groups: 0

Topological Properties
Globularity: 0.111733	Sterimol/B1: 3.3318	Sterimol/B2: 4.64852	Sterimol/B3: 4.94633
Sterimol/B4: 6.57031	Sterimol/L: 17.1175

Surface and Volume Properties
Accessible surface: 613.139	Positive charged surface: 384.071	Negative charged surface: 197.641	Volume: 370.25
Hydrophobic surface: 557.178	Hydrophilic surface: 55.961

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

search links for this molecule:

Parent related molecule:

MMs00391195
ASINEX-ZINC04873405