MMsINC Database Search


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MMsINC code: MMs03620287

Type: Neutral
Formula: C₂₃H₂₃FN₅O₂+

SMILES:

Fc1ccccc1CN1C(=O)c2[n+]3CCN(c3[nH]c2N(C)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C23H22FN5O2/c1-3-15-8-10-17(11-9-15)27-12-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-6-4-5-7-18(16)24/h4-11H,3,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.964 kcal/mol

Physical Properties
Molecular Weight: 420.468 g/mol	logS: -6.21781	SlogP: 3.90037	Reactive groups: 0

Topological Properties
Globularity: 0.0501468	Sterimol/B1: 3.46251	Sterimol/B2: 4.29721	Sterimol/B3: 4.67982
Sterimol/B4: 5.78139	Sterimol/L: 19.7379

Surface and Volume Properties
Accessible surface: 675.279	Positive charged surface: 466.382	Negative charged surface: 208.897	Volume: 390
Hydrophobic surface: 548.636	Hydrophilic surface: 126.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.