MMsINC Database Search


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MMsINC code: MMs01214435

Type: Neutral
Formula: C₂₀H₁₉FN₄O₂

SMILES:

Fc1cc(ccc1)-c1nc(cc(n1)N1CCN(CC1)C(=O)c1occc1)C

InChI:

InChI=1/C20H19FN4O2/c1-14-12-18(23-19(22-14)15-4-2-5-16(21)13-15)24-7-9-25(10-8-24)20(26)17-6-3-11-27-17/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.756 kcal/mol

Physical Properties
Molecular Weight: 366.396 g/mol	logS: -5.55533	SlogP: 3.14652	Reactive groups: 0

Topological Properties
Globularity: 0.0631815	Sterimol/B1: 2.08877	Sterimol/B2: 3.67165	Sterimol/B3: 4.33996
Sterimol/B4: 9.82288	Sterimol/L: 17.8305

Surface and Volume Properties
Accessible surface: 624.995	Positive charged surface: 368.169	Negative charged surface: 251.235	Volume: 339.75
Hydrophobic surface: 557.419	Hydrophilic surface: 67.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.