MMsINC Database Search


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MMsINC code: MMs03463199

Type: Neutral
Formula: C₁₉H₂₃FN₄O₃

SMILES:

Fc1cc2c(nc1N1CCN(CC1)C(C)C)N(C=C(C(O)=O)C2=O)C1CC1

InChI:

InChI=1/C19H23FN4O3/c1-11(2)22-5-7-23(8-6-22)18-15(20)9-13-16(25)14(19(26)27)10-24(12-3-4-12)17(13)21-18/h9-12H,3-8H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.106 kcal/mol

Physical Properties
Molecular Weight: 374.416 g/mol	logS: -2.88434	SlogP: 1.8847	Reactive groups: 1

Topological Properties
Globularity: 0.0360073	Sterimol/B1: 2.45969	Sterimol/B2: 4.42904	Sterimol/B3: 4.74405
Sterimol/B4: 6.09296	Sterimol/L: 17.9421

Surface and Volume Properties
Accessible surface: 607.92	Positive charged surface: 407.329	Negative charged surface: 200.592	Volume: 346.375
Hydrophobic surface: 372.13	Hydrophilic surface: 235.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.