MMsINC Database Search


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MMsINC code: MMs02800651

Type: Neutral
Formula: C₂₀H₂₁FN₄O₂

SMILES:

Fc1cc2ncn(c2cc1)C1CCN(CC1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H21FN4O2/c1-27-17-5-3-15(4-6-17)23-20(26)24-10-8-16(9-11-24)25-13-22-18-12-14(21)2-7-19(18)25/h2-7,12-13,16H,8-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9604 kcal/mol

Physical Properties
Molecular Weight: 368.412 g/mol	logS: -4.32799	SlogP: 4.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0518498	Sterimol/B1: 3.28508	Sterimol/B2: 3.503	Sterimol/B3: 4.72423
Sterimol/B4: 4.78271	Sterimol/L: 21.3731

Surface and Volume Properties
Accessible surface: 630.723	Positive charged surface: 418.558	Negative charged surface: 212.165	Volume: 342
Hydrophobic surface: 557.988	Hydrophilic surface: 72.735

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.