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MMsINC code: MMs01190710

Type: Neutral
Formula: C₂₁H₂₁FN₄O

SMILES:

Fc1ccc(cc1)C1N(CCn2c1ccc2)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H21FN4O/c22-18-5-3-17(4-6-18)21-19-2-1-11-25(19)12-13-26(21)15-20(27)24-14-16-7-9-23-10-8-16/h1-11,21H,12-15H2,(H,24,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4865 kcal/mol

Physical Properties
Molecular Weight: 364.424 g/mol	logS: -2.64053	SlogP: 3.3719	Reactive groups: 0

Topological Properties
Globularity: 0.0725739	Sterimol/B1: 3.74943	Sterimol/B2: 3.8689	Sterimol/B3: 3.99192
Sterimol/B4: 8.13829	Sterimol/L: 17.3919

Surface and Volume Properties
Accessible surface: 632.644	Positive charged surface: 424.101	Negative charged surface: 208.543	Volume: 348.75
Hydrophobic surface: 552.101	Hydrophilic surface: 80.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01190711
COMGENEX-ZINC06709884