MMsINC Database Search


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MMsINC code: MMs01703353

Type: Neutral
Formula: C₁₇H₂₁FN₆O₂

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(Cc2nnnn2CCCC)C1=O)CC

InChI:

InChI=1/C17H21FN6O2/c1-3-5-10-24-14(20-21-22-24)11-23-15(25)17(4-2,19-16(23)26)12-6-8-13(18)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,19,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3077 kcal/mol

Physical Properties
Molecular Weight: 360.393 g/mol	logS: -3.11486	SlogP: 2.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0849318	Sterimol/B1: 3.30158	Sterimol/B2: 3.47867	Sterimol/B3: 4.05667
Sterimol/B4: 7.11388	Sterimol/L: 16.5495

Surface and Volume Properties
Accessible surface: 587.076	Positive charged surface: 323.73	Negative charged surface: 230.861	Volume: 328
Hydrophobic surface: 434.35	Hydrophilic surface: 152.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.