MMsINC Database Search


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MMsINC code: MMs00268328

Type: Neutral
Formula: C₁₇H₂₀FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20FN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.21312 kcal/mol

Physical Properties
Molecular Weight: 345.378 g/mol	logS: -3.67839	SlogP: 2.8006	Reactive groups: 0

Topological Properties
Globularity: 0.0996375	Sterimol/B1: 3.61575	Sterimol/B2: 3.85944	Sterimol/B3: 4.18474
Sterimol/B4: 8.91525	Sterimol/L: 15.231

Surface and Volume Properties
Accessible surface: 588.176	Positive charged surface: 420.465	Negative charged surface: 167.71	Volume: 321.75
Hydrophobic surface: 462.265	Hydrophilic surface: 125.911

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