MMsINC Database Search


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MMsINC code: MMs03154230

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1ccccc1CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H24FN3O2/c1-3-27-18-10-8-16(9-11-18)20-15-24-21(25(20)12-13-26-2)23-14-17-6-4-5-7-19(17)22/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6376 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -5.2596	SlogP: 4.8792	Reactive groups: 0

Topological Properties
Globularity: 0.0373535	Sterimol/B1: 3.71885	Sterimol/B2: 3.94097	Sterimol/B3: 4.47578
Sterimol/B4: 6.82789	Sterimol/L: 20.7734

Surface and Volume Properties
Accessible surface: 677.364	Positive charged surface: 469.402	Negative charged surface: 207.963	Volume: 365
Hydrophobic surface: 604.513	Hydrophilic surface: 72.851

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.