MMsINC Database Search


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MMsINC code: MMs01032395

Type: Neutral
Formula: C₂₀H₂₁FN₄O₃

SMILES:

Fc1ccc(NC(=O)CN2c3ncccc3C(=O)N(CCC(C)C)C2=O)cc1

InChI:

InChI=1/C20H21FN4O3/c1-13(2)9-11-24-19(27)16-4-3-10-22-18(16)25(20(24)28)12-17(26)23-15-7-5-14(21)6-8-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9167 kcal/mol

Physical Properties
Molecular Weight: 384.411 g/mol	logS: -4.62987	SlogP: 3.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0838142	Sterimol/B1: 2.85038	Sterimol/B2: 2.87317	Sterimol/B3: 4.95526
Sterimol/B4: 8.51995	Sterimol/L: 17.7592

Surface and Volume Properties
Accessible surface: 643.572	Positive charged surface: 405.93	Negative charged surface: 237.642	Volume: 352.375
Hydrophobic surface: 503.803	Hydrophilic surface: 139.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.