MMsINC Database Search


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MMsINC code: MMs00380821

Type: Neutral
Formula: C₁₈H₂₅FN₆

SMILES:

Fc1ccccc1C(N1CCN(CC1)C)c1nnnn1C1CCCC1

InChI:

InChI=1/C18H25FN6/c1-23-10-12-24(13-11-23)17(15-8-4-5-9-16(15)19)18-20-21-22-25(18)14-6-2-3-7-14/h4-5,8-9,14,17H,2-3,6-7,10-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7244 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -1.99827	SlogP: 2.4551	Reactive groups: 0

Topological Properties
Globularity: 0.108828	Sterimol/B1: 2.57134	Sterimol/B2: 2.98813	Sterimol/B3: 5.16316
Sterimol/B4: 9.66788	Sterimol/L: 14.6788

Surface and Volume Properties
Accessible surface: 578.025	Positive charged surface: 408.213	Negative charged surface: 136.838	Volume: 337
Hydrophobic surface: 551.274	Hydrophilic surface: 26.751

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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Ions/Tautomers related molecules

MMs00380823
ASINEX-ZINC04849971