MMsINC Database Search


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MMsINC code: MMs01022409

Type: Neutral
Formula: C₂₀H₂₁FN₄O₃

SMILES:

Fc1cc2N(CC(=O)NCCCN3CCCC3=O)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C20H21FN4O3/c21-14-6-7-15-17(12-14)25(20(28)16-4-1-11-24(15)16)13-18(26)22-8-3-10-23-9-2-5-19(23)27/h1,4,6-7,11-12H,2-3,5,8-10,13H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3753 kcal/mol

Physical Properties
Molecular Weight: 384.411 g/mol	logS: -2.88582	SlogP: 1.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0324481	Sterimol/B1: 2.77271	Sterimol/B2: 3.02018	Sterimol/B3: 4.14929
Sterimol/B4: 8.16949	Sterimol/L: 19.0694

Surface and Volume Properties
Accessible surface: 649.839	Positive charged surface: 389.682	Negative charged surface: 260.157	Volume: 351.5
Hydrophobic surface: 505.394	Hydrophilic surface: 144.445

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.