MMsINC Database Search


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MMsINC code: MMs01206799

Type: Neutral
Formula: C₁₇H₂₁FN₄O

SMILES:

Fc1ccc(-n2ncc(C(=O)N3CCN(CC3)CC)c2C)cc1

InChI:

InChI=1/C17H21FN4O/c1-3-20-8-10-21(11-9-20)17(23)16-12-19-22(13(16)2)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7054 kcal/mol

Physical Properties
Molecular Weight: 316.38 g/mol	logS: -2.56124	SlogP: 2.09752	Reactive groups: 0

Topological Properties
Globularity: 0.0570599	Sterimol/B1: 2.82728	Sterimol/B2: 3.76202	Sterimol/B3: 4.66111
Sterimol/B4: 4.80314	Sterimol/L: 18.0932

Surface and Volume Properties
Accessible surface: 559.51	Positive charged surface: 373.701	Negative charged surface: 185.809	Volume: 306.5
Hydrophobic surface: 487.405	Hydrophilic surface: 72.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01206800
COMGENEX-ZINC06774714