MMsINC Database Search


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MMsINC code: MMs00391315

Type: Neutral
Formula: C₁₈H₂₅FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1CN1CCN(CC1)C1CCCC1

InChI:

InChI=1/C18H25FN6/c19-16-7-5-15(6-8-16)13-25-18(20-21-22-25)14-23-9-11-24(12-10-23)17-3-1-2-4-17/h5-8,17H,1-4,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1116 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -1.99827	SlogP: 2.4535	Reactive groups: 0

Topological Properties
Globularity: 0.115265	Sterimol/B1: 3.13122	Sterimol/B2: 3.46602	Sterimol/B3: 5.30905
Sterimol/B4: 6.10054	Sterimol/L: 16.8824

Surface and Volume Properties
Accessible surface: 590.782	Positive charged surface: 379.857	Negative charged surface: 176.086	Volume: 332.5
Hydrophobic surface: 534.644	Hydrophilic surface: 56.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00391317
ASINEX-ZINC04873679